(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol

C24H28O5S2 — CID 10906649

IUPAC(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=C(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C[C@H]2CCCC[C@]12O
InChIInChI=1S/C24H28O5S2/c1-18-19(16-20-10-8-9-15-24(18,20)25)17-23(30(26,27)21-11-4-2-5-12-21)31(28,29)22-13-6-3-7-14-22/h2-7,11-14,20,23,25H,8-10,15-17H2,1H3/t20-,24+/m1/s1
InChIKeyNPYPVTCDJPUQBY-YKSBVNFPSA-N
MW460.62 g/mol
LogP4.29
Rot. Bonds6

About (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol

(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol (PubChem CID 10906649) has the molecular formula C24H28O5S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol.

Molecular Properties

Compound Name(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
PubChem CID10906649
Molecular FormulaC24H28O5S2
Molecular Weight460.62 g/mol
Exact Mass460.14
IUPAC Name(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=C(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C[C@H]2CCCC[C@]12O
InChIInChI=1S/C24H28O5S2/c1-18-19(16-20-10-8-9-15-24(18,20)25)17-23(30(26,27)21-11-4-2-5-12-21)31(28,29)22-13-6-3-7-14-22/h2-7,11-14,20,23,25H,8-10,15-17H2,1H3/t20-,24+/m1/s1
InChIKeyNPYPVTCDJPUQBY-YKSBVNFPSA-N
XLogP4.29
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The IUPAC name of (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol (CID 10906649) is (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol.
What is the SMILES notation for (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The canonical SMILES for (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol is CC1=C(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C[C@H]2CCCC[C@]12O.
What is the InChIKey of (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The InChIKey is NPYPVTCDJPUQBY-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H28O5S2/c1-18-19(16-20-10-8-9-15-24(18,20)25)17-23(30(26,27)21-11-4-2-5-12-21)31(28,29)22-13-6-3-7-14-22/h2-7,11-14,20,23,25H,8-10,15-17H2,1H3/t20-,24+/m1/s1.
What are the key properties of (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol has a molecular weight of 460.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol is sourced from PubChem (CID 10906649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).