[(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

C29H36O9S — CID 102424977

IUPAC[(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
SMILESCc1ccc(S[C@H]2[C@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](O)O[C@H]3C)O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C29H36O9S/c1-15-11-13-19(14-12-15)39-25-20(30)21(35-26(31)18-9-7-6-8-10-18)16(2)34-28(25)36-22-17(3)33-27(32)24-23(22)37-29(4,5)38-24/h6-14,16-17,20-25,27-28,30,32H,1-5H3/t16-,17+,20+,21-,22+,23-,24-,25-,27-,28+/m1/s1
InChIKeyWHHIWWNPUDORGG-VNTZGPLJSA-N
MW560.67 g/mol
LogP3.43
Rot. Bonds6

About [(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

[(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 (PubChem CID 102424977) has the molecular formula C29H36O9S and a molecular weight of 560.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102424977
Molecular FormulaC29H36O9S
Molecular Weight560.67 g/mol
Exact Mass560.21
IUPAC Name[(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
SMILESCc1ccc(S[C@H]2[C@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](O)O[C@H]3C)O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C29H36O9S/c1-15-11-13-19(14-12-15)39-25-20(30)21(35-26(31)18-9-7-6-8-10-18)16(2)34-28(25)36-22-17(3)33-27(32)24-23(22)37-29(4,5)38-24/h6-14,16-17,20-25,27-28,30,32H,1-5H3/t16-,17+,20+,21-,22+,23-,24-,25-,27-,28+/m1/s1
InChIKeyWHHIWWNPUDORGG-VNTZGPLJSA-N
XLogP3.43
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(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
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
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CID 23327283
(3aR,5R,6R,6aS)-2,2,5-trimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 132530476
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S[C@H]2[C@H](O[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H](O)O[C@H]3C)O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(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?
The InChIKey is WHHIWWNPUDORGG-VNTZGPLJSA-N. The full InChI is InChI=1S/C29H36O9S/c1-15-11-13-19(14-12-15)39-25-20(30)21(35-26(31)18-9-7-6-8-10-18)16(2)34-28(25)36-22-17(3)33-27(32)24-23(22)37-29(4,5)38-24/h6-14,16-17,20-25,27-28,30,32H,1-5H3/t16-,17+,20+,21-,22+,23-,24-,25-,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 560.67 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102424977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).