[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol

C18H24O2 — CID 10492428

IUPAC[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol
SMILESCC1(C)C=C2C[C@H](c3ccccc3)C(CO)(CO)[C@H]2C1
InChIInChI=1S/C18H24O2/c1-17(2)9-14-8-15(13-6-4-3-5-7-13)18(11-19,12-20)16(14)10-17/h3-7,9,15-16,19-20H,8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyFMLDOZOWJNGVDI-CVEARBPZSA-N
MW272.39 g/mol
LogP3.12
Rot. Bonds3

About [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol

[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol (PubChem CID 10492428) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol.

Molecular Properties

Compound Name[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol
PubChem CID10492428
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol
SMILESCC1(C)C=C2C[C@H](c3ccccc3)C(CO)(CO)[C@H]2C1
InChIInChI=1S/C18H24O2/c1-17(2)9-14-8-15(13-6-4-3-5-7-13)18(11-19,12-20)16(14)10-17/h3-7,9,15-16,19-20H,8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyFMLDOZOWJNGVDI-CVEARBPZSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol?
The IUPAC name of [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol (CID 10492428) is [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol.
What is the SMILES notation for [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol?
The canonical SMILES for [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol is CC1(C)C=C2C[C@H](c3ccccc3)C(CO)(CO)[C@H]2C1.
What is the InChIKey of [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol?
The InChIKey is FMLDOZOWJNGVDI-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)9-14-8-15(13-6-4-3-5-7-13)18(11-19,12-20)16(14)10-17/h3-7,9,15-16,19-20H,8,10-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol?
[(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol has a molecular weight of 272.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6aS)-1-(hydroxymethyl)-5,5-dimethyl-2-phenyl-2,3,6,6a-tetrahydropentalen-1-yl]methanol is sourced from PubChem (CID 10492428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).