(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide

C44H56O21S3 — CID 160661525

IUPAC(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide
SMILESCC1(C)O[C@H]2O[C@@H]3COS(=O)(=O)O[C@@H]3[C@H]2O1.CO[C@H]1O[C@@H]2COS(=O)(=O)O[C@H]2[C@H](C)C1C.O=S1(=O)OC[C@H]2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H28O8S.C9H16O6S.C8H12O7S/c28-36(29)33-19-23-24(35-36)25(30-16-20-10-4-1-5-11-20)26(31-17-21-12-6-2-7-13-21)27(34-23)32-18-22-14-8-3-9-15-22;1-5-6(2)9(12-3)14-7-4-13-16(10,11)15-8(5)7;1-8(2)13-6-5-4(12-7(6)14-8)3-11-16(9,10)15-5/h1-15,23-27H,16-19H2;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3/t23-,24+,25+,26?,27-;5-,6?,7-,8+,9+;4-,5+,6-,7-/m111/s1
InChIKeyRLSRPVYZQZQWJQ-GDRUFRLSSA-N
MW1017.11 g/mol
LogP3.57
Rot. Bonds10

About (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide

(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide (PubChem CID 160661525) has the molecular formula C44H56O21S3 and a molecular weight of 1017.11 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide
PubChem CID160661525
Molecular FormulaC44H56O21S3
Molecular Weight1017.11 g/mol
Exact Mass1016.25
IUPAC Name(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide
SMILESCC1(C)O[C@H]2O[C@@H]3COS(=O)(=O)O[C@@H]3[C@H]2O1.CO[C@H]1O[C@@H]2COS(=O)(=O)O[C@H]2[C@H](C)C1C.O=S1(=O)OC[C@H]2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H28O8S.C9H16O6S.C8H12O7S/c28-36(29)33-19-23-24(35-36)25(30-16-20-10-4-1-5-11-20)26(31-17-21-12-6-2-7-13-21)27(34-23)32-18-22-14-8-3-9-15-22;1-5-6(2)9(12-3)14-7-4-13-16(10,11)15-8(5)7;1-8(2)13-6-5-4(12-7(6)14-8)3-11-16(9,10)15-5/h1-15,23-27H,16-19H2;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3/t23-,24+,25+,26?,27-;5-,6?,7-,8+,9+;4-,5+,6-,7-/m111/s1
InChIKeyRLSRPVYZQZQWJQ-GDRUFRLSSA-N
XLogP3.57
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide with MolForge

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Related Compounds

(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
CID 88936698
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(2R,4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11802358
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(1R,2S,3R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-1,2,3-triol
CID 134931111

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide?
The IUPAC name of (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide (CID 160661525) is (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide is CC1(C)O[C@H]2O[C@@H]3COS(=O)(=O)O[C@@H]3[C@H]2O1.CO[C@H]1O[C@@H]2COS(=O)(=O)O[C@H]2[C@H](C)C1C.O=S1(=O)OC[C@H]2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide?
The InChIKey is RLSRPVYZQZQWJQ-GDRUFRLSSA-N. The full InChI is InChI=1S/C27H28O8S.C9H16O6S.C8H12O7S/c28-36(29)33-19-23-24(35-36)25(30-16-20-10-4-1-5-11-20)26(31-17-21-12-6-2-7-13-21)27(34-23)32-18-22-14-8-3-9-15-22;1-5-6(2)9(12-3)14-7-4-13-16(10,11)15-8(5)7;1-8(2)13-6-5-4(12-7(6)14-8)3-11-16(9,10)15-5/h1-15,23-27H,16-19H2;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3/t23-,24+,25+,26?,27-;5-,6?,7-,8+,9+;4-,5+,6-,7-/m111/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide?
(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide has a molecular weight of 1017.11 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide is sourced from PubChem (CID 160661525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).