[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C28H46O8S — CID 11038846

IUPAC[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H]([S@@](=O)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C28H46O8S/c1-6-28(4,5)27(32)36-24-16-22(37(33)12-11-34-18(3)29)13-19-8-7-17(2)23(26(19)24)10-9-21-14-20(30)15-25(31)35-21/h17,19-24,26,30H,6-16H2,1-5H3/t17-,19-,20+,21+,22-,23-,24-,26-,37-/m0/s1
InChIKeyUAHDKLQCCKFMAS-HUSZSLLJSA-N
MW542.74 g/mol
LogP3.93
Rot. Bonds10

About [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 11038846) has the molecular formula C28H46O8S and a molecular weight of 542.74 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID11038846
Molecular FormulaC28H46O8S
Molecular Weight542.74 g/mol
Exact Mass542.29
IUPAC Name[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H]([S@@](=O)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C28H46O8S/c1-6-28(4,5)27(32)36-24-16-22(37(33)12-11-34-18(3)29)13-19-8-7-17(2)23(26(19)24)10-9-21-14-20(30)15-25(31)35-21/h17,19-24,26,30H,6-16H2,1-5H3/t17-,19-,20+,21+,22-,23-,24-,26-,37-/m0/s1
InChIKeyUAHDKLQCCKFMAS-HUSZSLLJSA-N
XLogP3.93
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 11038846) is [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H]([S@@](=O)CCOC(C)=O)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is UAHDKLQCCKFMAS-HUSZSLLJSA-N. The full InChI is InChI=1S/C28H46O8S/c1-6-28(4,5)27(32)36-24-16-22(37(33)12-11-34-18(3)29)13-19-8-7-17(2)23(26(19)24)10-9-21-14-20(30)15-25(31)35-21/h17,19-24,26,30H,6-16H2,1-5H3/t17-,19-,20+,21+,22-,23-,24-,26-,37-/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 542.74 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aS)-3-[(S)-2-acetyloxyethylsulfinyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 11038846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).