[(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

C21H30O6S — CID 7314314

IUPAC[(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
SMILESCOc1cccc(CS(=O)(=O)[C@H]2[C@@H](O)CC[C@]3(C)[C@H](OC(C)=O)CC[C@@]23C)c1
InChIInChI=1S/C21H30O6S/c1-14(22)27-18-9-11-21(3)19(17(23)8-10-20(18,21)2)28(24,25)13-15-6-5-7-16(12-15)26-4/h5-7,12,17-19,23H,8-11,13H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyRYUPDZNILOBBPL-LUYSREMJSA-N
MW410.53 g/mol
LogP2.87
Rot. Bonds5

About [(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

[(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 (PubChem CID 7314314) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7314314
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name[(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
SMILESCOc1cccc(CS(=O)(=O)[C@H]2[C@@H](O)CC[C@]3(C)[C@H](OC(C)=O)CC[C@@]23C)c1
InChIInChI=1S/C21H30O6S/c1-14(22)27-18-9-11-21(3)19(17(23)8-10-20(18,21)2)28(24,25)13-15-6-5-7-16(12-15)26-4/h5-7,12,17-19,23H,8-11,13H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyRYUPDZNILOBBPL-LUYSREMJSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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 (CID 7314314) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(CS(=O)(=O)[C@H]2[C@@H](O)CC[C@]3(C)[C@H](OC(C)=O)CC[C@@]23C)c1.
What is the InChIKey of [(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?
The InChIKey is RYUPDZNILOBBPL-LUYSREMJSA-N. The full InChI is InChI=1S/C21H30O6S/c1-14(22)27-18-9-11-21(3)19(17(23)8-10-20(18,21)2)28(24,25)13-15-6-5-7-16(12-15)26-4/h5-7,12,17-19,23H,8-11,13H2,1-4H3/t17-,18+,19-,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 410.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7314314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).