(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol

C15H24O3 — CID 11414087

IUPAC(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol
SMILESCC1(C)C[C@H]2C=C(CO)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKeyXEIBLVWXVKKEQP-IUBWNAFWSA-N
MW252.35 g/mol
LogP1.47
Rot. Bonds1

About (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol

(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol (PubChem CID 11414087) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol.

Molecular Properties

Compound Name(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol
PubChem CID11414087
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol
SMILESCC1(C)C[C@H]2C=C(CO)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKeyXEIBLVWXVKKEQP-IUBWNAFWSA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
CID 494950
(2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-Octahydro-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(e)indene-2,4-diol
CID 49798953
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
CID 131752035
(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol
CID 155559985
Udasterpurenol A
CID 60201714
(+)-2-Sterpurene-6,12,15-triol
CID 42608174
Isotrinervidiol
CID 11779825
Russujaponol H
CID 25231271
Armillol
CID 10467395
(1S,2S,5S)-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-3-ene-1,2-diol
CID 11791262
Sddddljocmwsoq-nebzkdrisa-
CID 14544222
Xlbwtjghqufudj-pgkpsxlwsa-
CID 14544233

Frequently Asked Questions

What is the IUPAC name of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol?
The IUPAC name of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol (CID 11414087) is (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol.
What is the SMILES notation for (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol?
The canonical SMILES for (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol is CC1(C)C[C@H]2C=C(CO)[C@]3(O)[C@H](O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol?
The InChIKey is XEIBLVWXVKKEQP-IUBWNAFWSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1.
What are the key properties of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol?
(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol has a molecular weight of 252.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol is sourced from PubChem (CID 11414087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).