(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol

C15H22O2 — CID 127038500

IUPAC(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol
SMILESCC1=CC2=CC(C)(C)C[C@@]2(O)[C@@](C)(O)C12CC2
InChIInChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3/t13-,15-/m0/s1
InChIKeyQBVVHCHYSZWSDG-ZFWWWQNUSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol

(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol (PubChem CID 127038500) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol.

Molecular Properties

Compound Name(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol
PubChem CID127038500
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol
SMILESCC1=CC2=CC(C)(C)C[C@@]2(O)[C@@](C)(O)C12CC2
InChIInChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3/t13-,15-/m0/s1
InChIKeyQBVVHCHYSZWSDG-ZFWWWQNUSA-N
XLogP2.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol?
The IUPAC name of (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol (CID 127038500) is (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol.
What is the SMILES notation for (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol?
The canonical SMILES for (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol is CC1=CC2=CC(C)(C)C[C@@]2(O)[C@@](C)(O)C12CC2.
What is the InChIKey of (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol?
The InChIKey is QBVVHCHYSZWSDG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol?
(3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol is sourced from PubChem (CID 127038500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).