(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol

C11H18O2 — CID 10845151

IUPAC(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
SMILESC[C@]1(O)CC[C@@H]2CCC(CO)=C[C@@H]21
InChIInChI=1S/C11H18O2/c1-11(13)5-4-9-3-2-8(7-12)6-10(9)11/h6,9-10,12-13H,2-5,7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyZQKXAIOFIHJASL-DCAQKATOSA-N
MW182.26 g/mol
LogP1.48
Rot. Bonds1

About (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol

(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol (PubChem CID 10845151) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
PubChem CID10845151
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
SMILESC[C@]1(O)CC[C@@H]2CCC(CO)=C[C@@H]21
InChIInChI=1S/C11H18O2/c1-11(13)5-4-9-3-2-8(7-12)6-10(9)11/h6,9-10,12-13H,2-5,7H2,1H3/t9-,10-,11-/m0/s1
InChIKeyZQKXAIOFIHJASL-DCAQKATOSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
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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(1R,3aR,5E,9S,10E,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
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(1R,3aR,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-1-propan-2-yl-3,4,7,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,9-diol
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(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
CID 162660576

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol?
The IUPAC name of (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol (CID 10845151) is (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol is C[C@]1(O)CC[C@@H]2CCC(CO)=C[C@@H]21.
What is the InChIKey of (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol?
The InChIKey is ZQKXAIOFIHJASL-DCAQKATOSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(13)5-4-9-3-2-8(7-12)6-10(9)11/h6,9-10,12-13H,2-5,7H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol?
(1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol has a molecular weight of 182.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol is sourced from PubChem (CID 10845151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).