(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol

C14H24O2 — CID 13414571

IUPAC(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyLVIKOPJUROGKOO-OBJOEFQTSA-N
MW224.34 g/mol
LogP3.05
Rot. Bonds1

About (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol

(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 13414571) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID13414571
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,14-/m0/s1
InChIKeyLVIKOPJUROGKOO-OBJOEFQTSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13857023
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CID 21587786
(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
CID 162976808
(3S,3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
CID 11746745
1H-Inden-3-ol, 2,3,3a,4,5,6-hexahydro-2,2-dimethyl-5-methylene-7-hydroxymethyl
CID 91752242
7a-Methyl-1-(tetrahydro-2H-pyran-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 559239
(5S,7aR)-7a-(prop-2-enoxymethyl)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 11644147
(1S,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
CID 13857024
(2S,4aS,5S)-5-tert-butoxy-4a-methyl-2,3,4,4a,5,6,7,8-octahydro-naphtalen-2-ol
CID 18396005
2,6-Dimethyl-2-propyl-1,3,5,6-tetrahydroinden-1-ol
CID 70864307
(7,7,11-Trimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl)methanol
CID 176280592
[(4E,8Z)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol (CID 13414571) is (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol is CC(C)(C)O[C@H]1CCC2=C[C@@H](O)CC[C@@]21C.
What is the InChIKey of (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is LVIKOPJUROGKOO-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,14-/m0/s1.
What are the key properties of (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol?
(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 224.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 13414571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).