[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol

C15H26O — CID 71596600

IUPAC[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
SMILESCC1(C)C=CC[C@@]2(C)CC(CO)C(C)(C)[C@H]12
InChIInChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11?,12-,15-/m0/s1
InChIKeyFZXLNBSTYCEHDA-LBBQAWJBSA-N
MW222.37 g/mol
LogP3.63
Rot. Bonds1

About [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol

[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol (PubChem CID 71596600) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
PubChem CID71596600
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
SMILESCC1(C)C=CC[C@@]2(C)CC(CO)C(C)(C)[C@H]12
InChIInChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11?,12-,15-/m0/s1
InChIKeyFZXLNBSTYCEHDA-LBBQAWJBSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(2.2.1)hept-5-ene-2-methanol
CID 78946
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
CID 66963592
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-
CID 166220
4,4-Di(hydroxymethyl)bicyclo(2.2.1)heptene
CID 110917
(-)-alpha-Acorenol
CID 101306697
2-(1,8-Dimethylspiro[4.5]dec-8-en-4-yl)propan-2-ol
CID 14105905
2-Methyl-5-norbornene-2-methanol
CID 98088
Bicyclo[2.2.1]hept-5-ene-2-methanol, 5,6-dimethyl-1-(1-methylethenyl)-
CID 86114
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-delta-methylene-
CID 16063533
(1R,3AR,4S,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-1H-inden-4-ol
CID 13887610
Alpha-acorenol
CID 11972555
(1S,4S,5S,9R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol
CID 10331156

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The IUPAC name of [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol (CID 71596600) is [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol.
What is the SMILES notation for [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The canonical SMILES for [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol is CC1(C)C=CC[C@@]2(C)CC(CO)C(C)(C)[C@H]12.
What is the InChIKey of [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The InChIKey is FZXLNBSTYCEHDA-LBBQAWJBSA-N. The full InChI is InChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11?,12-,15-/m0/s1.
What are the key properties of [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
[(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol has a molecular weight of 222.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol is sourced from PubChem (CID 71596600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).