(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol

C15H24O3 — CID 10467395

IUPAC(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3[C@@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10-11,13,16-18H,4-7H2,1-3H3/t8-,10+,11+,13+,15-/m1/s1
InChIKeyPCLFPAUKPJZJSB-WPSVABDMSA-N
MW252.35 g/mol
LogP1.47
Rot. Bonds1

About (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol

(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol (PubChem CID 10467395) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol.

Molecular Properties

Compound Name(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol
PubChem CID10467395
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol
SMILESCC1(C)C[C@H]2[C@H](O)C(CO)=C3[C@@H](O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10-11,13,16-18H,4-7H2,1-3H3/t8-,10+,11+,13+,15-/m1/s1
InChIKeyPCLFPAUKPJZJSB-WPSVABDMSA-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 (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol?
The IUPAC name of (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol (CID 10467395) is (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol.
What is the SMILES notation for (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol?
The canonical SMILES for (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol is CC1(C)C[C@H]2[C@H](O)C(CO)=C3[C@@H](O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol?
The InChIKey is PCLFPAUKPJZJSB-WPSVABDMSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10-11,13,16-18H,4-7H2,1-3H3/t8-,10+,11+,13+,15-/m1/s1.
What are the key properties of (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol?
(2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-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 (2S,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-2,4-diol is sourced from PubChem (CID 10467395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).