[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate

C31H46O6S — CID 118718440

IUPAC[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIInChI=1S/C31H46O6S/c1-6-30(3,4)29(34)36-26-18-31(5,19-38-23-10-8-7-9-11-23)37-25-15-12-20(2)24(28(25)26)14-13-22-16-21(32)17-27(33)35-22/h7-11,20-22,24-26,28,32H,6,12-19H2,1-5H3/t20-,21+,22+,24-,25+,26?,28?,31-/m0/s1
InChIKeyJVCPPJZJTBTKEY-PCIWPLCQSA-N
MW546.77 g/mol
LogP6.18
Rot. Bonds9

About [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate

[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate (PubChem CID 118718440) has the molecular formula C31H46O6S and a molecular weight of 546.77 g/mol. Its IUPAC name is [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
PubChem CID118718440
Molecular FormulaC31H46O6S
Molecular Weight546.77 g/mol
Exact Mass546.30
IUPAC Name[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIInChI=1S/C31H46O6S/c1-6-30(3,4)29(34)36-26-18-31(5,19-38-23-10-8-7-9-11-23)37-25-15-12-20(2)24(28(25)26)14-13-22-16-21(32)17-27(33)35-22/h7-11,20-22,24-26,28,32H,6,12-19H2,1-5H3/t20-,21+,22+,24-,25+,26?,28?,31-/m0/s1
InChIKeyJVCPPJZJTBTKEY-PCIWPLCQSA-N
XLogP6.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate (CID 118718440) is [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C[C@@](C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12.
What is the InChIKey of [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
The InChIKey is JVCPPJZJTBTKEY-PCIWPLCQSA-N. The full InChI is InChI=1S/C31H46O6S/c1-6-30(3,4)29(34)36-26-18-31(5,19-38-23-10-8-7-9-11-23)37-25-15-12-20(2)24(28(25)26)14-13-22-16-21(32)17-27(33)35-22/h7-11,20-22,24-26,28,32H,6,12-19H2,1-5H3/t20-,21+,22+,24-,25+,26?,28?,31-/m0/s1.
What are the key properties of [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate?
[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate has a molecular weight of 546.77 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118718440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).