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

C17H21FO3 — CID 134153036

IUPAC(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(F)cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21FO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyMUKPLLCMUIHJQJ-OWUKFGMTSA-N
MW292.35 g/mol
LogP2.73
Rot. Bonds1

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

(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 134153036) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID134153036
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(F)cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21FO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyMUKPLLCMUIHJQJ-OWUKFGMTSA-N
XLogP2.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 134153036) is (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is CC1=CC[C@@H]2[C@@H](OC(c3ccc(F)cc3)CC2(C)O)[C@@H]1O.
What is the InChIKey of (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is MUKPLLCMUIHJQJ-OWUKFGMTSA-N. The full InChI is InChI=1S/C17H21FO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1.
What are the key properties of (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 292.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 134153036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).