(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol

C15H22O2 — CID 11770397

IUPAC(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
SMILESC=C1[C@@H](O)[C@@H]2CC(C)(C)CC2=C(CO)C12CC2
InChIInChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3/t11-,13-/m1/s1
InChIKeyJHBDUVWVSRZMOV-DGCLKSJQSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds1

About (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol

(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol (PubChem CID 11770397) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol.

Molecular Properties

Compound Name(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
PubChem CID11770397
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
SMILESC=C1[C@@H](O)[C@@H]2CC(C)(C)CC2=C(CO)C12CC2
InChIInChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3/t11-,13-/m1/s1
InChIKeyJHBDUVWVSRZMOV-DGCLKSJQSA-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

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
CID 494950
(2S,3aR,4S)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
CID 45380084
(1S,4S,5S,9R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol
CID 10331156
2,7(14)-Illudadiene-10,15-diol
CID 131752467
(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
CID 155546537
(2S,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
CID 49798954
Sddddljocmwsoq-nebzkdrisa-
CID 14544222
CID 14587632
CID 14587632
5,12-Dihydroxysterpurene
CID 15161417
Russujaponol C
CID 16086520
Conocenol B
CID 23643843
Illudol
CID 71770218

Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The IUPAC name of (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol (CID 11770397) is (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol.
What is the SMILES notation for (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The canonical SMILES for (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol is C=C1[C@@H](O)[C@@H]2CC(C)(C)CC2=C(CO)C12CC2.
What is the InChIKey of (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The InChIKey is JHBDUVWVSRZMOV-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3/t11-,13-/m1/s1.
What are the key properties of (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
(3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-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 (3aR,4S)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol is sourced from PubChem (CID 11770397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).