(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol

C15H22O2 — CID 127038501

IUPAC(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol
SMILESCC1=CC2=C[C@@](C)(CO)C[C@@H]2[C@@](C)(O)C12CC2
InChIInChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyHATGYIKPEPJDJM-BFHYXJOUSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds1

About (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol

(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol (PubChem CID 127038501) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol.

Molecular Properties

Compound Name(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol
PubChem CID127038501
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol
SMILESCC1=CC2=C[C@@](C)(CO)C[C@@H]2[C@@](C)(O)C12CC2
InChIInChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyHATGYIKPEPJDJM-BFHYXJOUSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol?
The IUPAC name of (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol (CID 127038501) is (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol.
What is the SMILES notation for (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol?
The canonical SMILES for (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol is CC1=CC2=C[C@@](C)(CO)C[C@@H]2[C@@](C)(O)C12CC2.
What is the InChIKey of (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol?
The InChIKey is HATGYIKPEPJDJM-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol?
(2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol has a molecular weight of 234.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4R)-2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol is sourced from PubChem (CID 127038501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).