(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

C17H22O3 — CID 134139322

IUPAC(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccccc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H22O3/c1-11-8-9-13-16(15(11)18)20-14(10-17(13,2)19)12-6-4-3-5-7-12/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyDTOUXULHWPNTNK-OWUKFGMTSA-N
MW274.36 g/mol
LogP2.59
Rot. Bonds1

About (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 134139322) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID134139322
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccccc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H22O3/c1-11-8-9-13-16(15(11)18)20-14(10-17(13,2)19)12-6-4-3-5-7-12/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyDTOUXULHWPNTNK-OWUKFGMTSA-N
XLogP2.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-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 (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 134139322) is (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is CC1=CC[C@@H]2[C@@H](OC(c3ccccc3)CC2(C)O)[C@@H]1O.
What is the InChIKey of (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is DTOUXULHWPNTNK-OWUKFGMTSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-8-9-13-16(15(11)18)20-14(10-17(13,2)19)12-6-4-3-5-7-12/h3-8,13-16,18-19H,9-10H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1.
What are the key properties of (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 274.36 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 134139322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).