(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol

C28H36O7S2 — CID 11249805

IUPAC(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)[C@@H](O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](Sc3ccccc3)O[C@H]2C)O[C@H]1C
InChIInChI=1S/C28H36O7S2/c1-16-21(30-5)20(29)25(36-18-12-8-6-9-13-18)26(31-16)33-22-17(2)32-27(37-19-14-10-7-11-15-19)24-23(22)34-28(3,4)35-24/h6-17,20-27,29H,1-5H3/t16-,17-,20+,21-,22-,23+,24+,25-,26+,27-/m0/s1
InChIKeyUHFUMJSQXYMXKQ-ZCGIFWTMSA-N
MW548.72 g/mol
LogP4.71
Rot. Bonds7

About (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol

(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol (PubChem CID 11249805) has the molecular formula C28H36O7S2 and a molecular weight of 548.72 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol
PubChem CID11249805
Molecular FormulaC28H36O7S2
Molecular Weight548.72 g/mol
Exact Mass548.19
IUPAC Name(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)[C@@H](O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](Sc3ccccc3)O[C@H]2C)O[C@H]1C
InChIInChI=1S/C28H36O7S2/c1-16-21(30-5)20(29)25(36-18-12-8-6-9-13-18)26(31-16)33-22-17(2)32-27(37-19-14-10-7-11-15-19)24-23(22)34-28(3,4)35-24/h6-17,20-27,29H,1-5H3/t16-,17-,20+,21-,22-,23+,24+,25-,26+,27-/m0/s1
InChIKeyUHFUMJSQXYMXKQ-ZCGIFWTMSA-N
XLogP4.71
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol with MolForge

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Related Compounds

(2S,3R,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 101130775
[(2R,3S,4S,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4-hydroxy-2-methyl-5-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 102424977
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
(2R,4S,5R)-2-[[(4R,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5,6-trimethyloxan-3-ol
CID 163994705
(1R,2S,4R,5S,6S)-2-methyl-4-phenylsulfanyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 132513322
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
[(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] benzoate
CID 57220921
(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
(3aS,6S)-6,7-dimethoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 46782216
2,4,5-trimethyl-6-phenylsulfanyloxan-3-ol
CID 58708353
[(2S,3S,4R,5R,6R)-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-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol (CID 11249805) is (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol is CO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)[C@@H](O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](Sc3ccccc3)O[C@H]2C)O[C@H]1C.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol?
The InChIKey is UHFUMJSQXYMXKQ-ZCGIFWTMSA-N. The full InChI is InChI=1S/C28H36O7S2/c1-16-21(30-5)20(29)25(36-18-12-8-6-9-13-18)26(31-16)33-22-17(2)32-27(37-19-14-10-7-11-15-19)24-23(22)34-28(3,4)35-24/h6-17,20-27,29H,1-5H3/t16-,17-,20+,21-,22-,23+,24+,25-,26+,27-/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol?
(2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol has a molecular weight of 548.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methoxy-6-methyl-3-phenylsulfanyloxan-4-ol is sourced from PubChem (CID 11249805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).