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

C18H24O4 — CID 134151717

IUPAC(4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCOc1ccc(C2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C18H24O4/c1-11-4-9-14-17(16(11)19)22-15(10-18(14,2)20)12-5-7-13(21-3)8-6-12/h4-8,14-17,19-20H,9-10H2,1-3H3/t14-,15?,16-,17-,18?/m1/s1
InChIKeyFHRQDQYEUHIJDR-DPKKHUKBSA-N
MW304.39 g/mol
LogP2.60
Rot. Bonds2

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

(4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 134151717) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID134151717
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCOc1ccc(C2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C18H24O4/c1-11-4-9-14-17(16(11)19)22-15(10-18(14,2)20)12-5-7-13(21-3)8-6-12/h4-8,14-17,19-20H,9-10H2,1-3H3/t14-,15?,16-,17-,18?/m1/s1
InChIKeyFHRQDQYEUHIJDR-DPKKHUKBSA-N
XLogP2.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 134151717) is (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is COc1ccc(C2CC(C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is FHRQDQYEUHIJDR-DPKKHUKBSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-4-9-14-17(16(11)19)22-15(10-18(14,2)20)12-5-7-13(21-3)8-6-12/h4-8,14-17,19-20H,9-10H2,1-3H3/t14-,15?,16-,17-,18?/m1/s1.
What are the key properties of (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 304.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-2-(4-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 134151717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).