(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

C24H36OS — CID 10937603

IUPAC(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CCC2=C(Sc3ccccc3)CCC[C@@]21C
InChIInChI=1S/C24H36OS/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)26-19-11-6-5-7-12-19/h5-7,11-12,18,20,25H,8-10,13-17H2,1-4H3/t18-,20-,24-/m1/s1
InChIKeyOZISYFYHBQPRRN-DRMXPCRNSA-N
MW372.62 g/mol
LogP7.21
Rot. Bonds7

About (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (PubChem CID 10937603) has the molecular formula C24H36OS and a molecular weight of 372.62 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
PubChem CID10937603
Molecular FormulaC24H36OS
Molecular Weight372.62 g/mol
Exact Mass372.25
IUPAC Name(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CCC2=C(Sc3ccccc3)CCC[C@@]21C
InChIInChI=1S/C24H36OS/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)26-19-11-6-5-7-12-19/h5-7,11-12,18,20,25H,8-10,13-17H2,1-4H3/t18-,20-,24-/m1/s1
InChIKeyOZISYFYHBQPRRN-DRMXPCRNSA-N
XLogP7.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol (CID 10937603) is (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is C[C@H](CCCC(C)(C)O)[C@H]1CCC2=C(Sc3ccccc3)CCC[C@@]21C.
What is the InChIKey of (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
The InChIKey is OZISYFYHBQPRRN-DRMXPCRNSA-N. The full InChI is InChI=1S/C24H36OS/c1-18(10-8-16-23(2,3)25)20-14-15-21-22(13-9-17-24(20,21)4)26-19-11-6-5-7-12-19/h5-7,11-12,18,20,25H,8-10,13-17H2,1-4H3/t18-,20-,24-/m1/s1.
What are the key properties of (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol has a molecular weight of 372.62 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,7aR)-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 10937603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).