(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C20H36O2 — CID 121451501

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C20H36O2/c1-15(7-5-12-19(2,3)22)17-9-10-18-16(11-14-21)8-6-13-20(17,18)4/h11,15,17-18,21-22H,5-10,12-14H2,1-4H3/b16-11+/t15-,17-,18+,20-/m1/s1
InChIKeyOPNYPXCWLPDVNX-NSDGKGIGSA-N
MW308.51 g/mol
LogP4.70
Rot. Bonds6

About (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 121451501) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID121451501
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C20H36O2/c1-15(7-5-12-19(2,3)22)17-9-10-18-16(11-14-21)8-6-13-20(17,18)4/h11,15,17-18,21-22H,5-10,12-14H2,1-4H3/b16-11+/t15-,17-,18+,20-/m1/s1
InChIKeyOPNYPXCWLPDVNX-NSDGKGIGSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 121451501) is (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is OPNYPXCWLPDVNX-NSDGKGIGSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(7-5-12-19(2,3)22)17-9-10-18-16(11-14-21)8-6-13-20(17,18)4/h11,15,17-18,21-22H,5-10,12-14H2,1-4H3/b16-11+/t15-,17-,18+,20-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 308.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 121451501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).