(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol

C18H34O2 — CID 171618429

IUPAC(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
SMILESCC1CCC(O)[C@@H]2CC[C@H]([C@@H](C)CCCC(C)(C)O)[C@@H]12
InChIInChI=1S/C18H34O2/c1-12(6-5-11-18(3,4)20)14-8-9-15-16(19)10-7-13(2)17(14)15/h12-17,19-20H,5-11H2,1-4H3/t12-,13?,14+,15-,16?,17+/m0/s1
InChIKeyJOEKPWUKVSKHNH-FKKQLSJUSA-N
MW282.47 g/mol
LogP4.00
Rot. Bonds5

About (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol

(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol (PubChem CID 171618429) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
PubChem CID171618429
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol
SMILESCC1CCC(O)[C@@H]2CC[C@H]([C@@H](C)CCCC(C)(C)O)[C@@H]12
InChIInChI=1S/C18H34O2/c1-12(6-5-11-18(3,4)20)14-8-9-15-16(19)10-7-13(2)17(14)15/h12-17,19-20H,5-11H2,1-4H3/t12-,13?,14+,15-,16?,17+/m0/s1
InChIKeyJOEKPWUKVSKHNH-FKKQLSJUSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol (CID 171618429) is (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol is CC1CCC(O)[C@@H]2CC[C@H]([C@@H](C)CCCC(C)(C)O)[C@@H]12.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
The InChIKey is JOEKPWUKVSKHNH-FKKQLSJUSA-N. The full InChI is InChI=1S/C18H34O2/c1-12(6-5-11-18(3,4)20)14-8-9-15-16(19)10-7-13(2)17(14)15/h12-17,19-20H,5-11H2,1-4H3/t12-,13?,14+,15-,16?,17+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol?
(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol has a molecular weight of 282.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ol is sourced from PubChem (CID 171618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).