(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C33H32O5S — CID 135035711

IUPAC(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESc1ccc(COC2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1
InChIInChI=1S/C33H32O5S/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(38-29)26-17-9-3-10-18-26)37-33(39-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-/m1/s1
InChIKeyKDTRYCJSIFGZHI-GXQLRECTSA-N
MW540.68 g/mol
LogP6.79
Rot. Bonds9

About (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 135035711) has the molecular formula C33H32O5S and a molecular weight of 540.68 g/mol. Its IUPAC name is (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID135035711
Molecular FormulaC33H32O5S
Molecular Weight540.68 g/mol
Exact Mass540.20
IUPAC Name(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESc1ccc(COC2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1
InChIInChI=1S/C33H32O5S/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(38-29)26-17-9-3-10-18-26)37-33(39-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-/m1/s1
InChIKeyKDTRYCJSIFGZHI-GXQLRECTSA-N
XLogP6.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Launch Full Analysis

Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715648
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703
benzyl 2,3,4,6-tetra-O-benzyl-D-glucopyranoside
CID 14283738
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
(2R,4aR,6R,7S,8R,8aR)-2,6-diphenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408610
(2R,4aR,6S,7S,8R,8aR)-2,6-diphenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408768

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 135035711) is (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is c1ccc(COC2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC3COC(c4ccccc4)O[C@H]32)cc1.
What is the InChIKey of (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is KDTRYCJSIFGZHI-GXQLRECTSA-N. The full InChI is InChI=1S/C33H32O5S/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(38-29)26-17-9-3-10-18-26)37-33(39-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-20,28-33H,21-23H2/t28?,29-,30?,31?,32?,33-/m1/s1.
What are the key properties of (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 540.68 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 135035711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).