[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate

C21H30O6S — CID 22307889

IUPAC[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate
SMILESCOc1cccc(CS(=O)(=O)C2C(O)CC(C)C3C(OC(C)=O)CC(C)C32)c1
InChIInChI=1S/C21H30O6S/c1-12-8-17(23)21(20-13(2)9-18(19(12)20)27-14(3)22)28(24,25)11-15-6-5-7-16(10-15)26-4/h5-7,10,12-13,17-21,23H,8-9,11H2,1-4H3
InChIKeyWPSHXIVVJSQJOQ-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.58
Rot. Bonds5

About [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate

[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate (PubChem CID 22307889) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate
PubChem CID22307889
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate
SMILESCOc1cccc(CS(=O)(=O)C2C(O)CC(C)C3C(OC(C)=O)CC(C)C32)c1
InChIInChI=1S/C21H30O6S/c1-12-8-17(23)21(20-13(2)9-18(19(12)20)27-14(3)22)28(24,25)11-15-6-5-7-16(10-15)26-4/h5-7,10,12-13,17-21,23H,8-9,11H2,1-4H3
InChIKeyWPSHXIVVJSQJOQ-UHFFFAOYSA-N
XLogP2.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate with MolForge

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Related Compounds

[(1R,3aR,4R,5S,7aS)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate?
The IUPAC name of [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate (CID 22307889) is [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate is COc1cccc(CS(=O)(=O)C2C(O)CC(C)C3C(OC(C)=O)CC(C)C32)c1.
What is the InChIKey of [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate?
The InChIKey is WPSHXIVVJSQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S/c1-12-8-17(23)21(20-13(2)9-18(19(12)20)27-14(3)22)28(24,25)11-15-6-5-7-16(10-15)26-4/h5-7,10,12-13,17-21,23H,8-9,11H2,1-4H3.
What are the key properties of [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate?
[(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate has a molecular weight of 410.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R)-5-hydroxy-4-[(3-methoxyphenyl)methylsulfonyl]-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 22307889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).