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

C15H24O3 — CID 71770218

IUPAC(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
SMILESCC1(C)C[C@H]2[C@@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12-,13-,15+/m1/s1
InChIKeyUJMSEIFAJPZTAL-MPAKNLCJSA-N
MW252.35 g/mol
LogP1.47
Rot. Bonds1

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

(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol (PubChem CID 71770218) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol.

Molecular Properties

Compound Name(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
PubChem CID71770218
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
SMILESCC1(C)C[C@H]2[C@@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12-,13-,15+/m1/s1
InChIKeyUJMSEIFAJPZTAL-MPAKNLCJSA-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 (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The IUPAC name of (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol (CID 71770218) is (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol.
What is the SMILES notation for (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The canonical SMILES for (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol is CC1(C)C[C@H]2[C@@H](O)C(CO)=C3C[C@@H](O)[C@]3(C)[C@H]2C1.
What is the InChIKey of (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
The InChIKey is UJMSEIFAJPZTAL-MPAKNLCJSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12-,13-,15+/m1/s1.
What are the key properties of (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol?
(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-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 (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol is sourced from PubChem (CID 71770218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).