(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol

C25H33ClO5 — CID 67760785

IUPAC(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol
SMILESCOc1ccc(CCCO[C@@H]2C[C@@H](OCCCc3ccc(Cl)cc3)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H33ClO5/c1-29-21-12-8-19(9-13-21)5-3-15-31-24-17-22(16-23(27)25(24)28)30-14-2-4-18-6-10-20(26)11-7-18/h6-13,22-25,27-28H,2-5,14-17H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyBGKIXCLDDYSVEB-CXSMSNRLSA-N
MW448.99 g/mol
LogP4.20
Rot. Bonds11

About (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol

(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol (PubChem CID 67760785) has the molecular formula C25H33ClO5 and a molecular weight of 448.99 g/mol. Its IUPAC name is (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol
PubChem CID67760785
Molecular FormulaC25H33ClO5
Molecular Weight448.99 g/mol
Exact Mass448.20
IUPAC Name(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol
SMILESCOc1ccc(CCCO[C@@H]2C[C@@H](OCCCc3ccc(Cl)cc3)C[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H33ClO5/c1-29-21-12-8-19(9-13-21)5-3-15-31-24-17-22(16-23(27)25(24)28)30-14-2-4-18-6-10-20(26)11-7-18/h6-13,22-25,27-28H,2-5,14-17H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyBGKIXCLDDYSVEB-CXSMSNRLSA-N
XLogP4.20
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol (CID 67760785) is (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol is COc1ccc(CCCO[C@@H]2C[C@@H](OCCCc3ccc(Cl)cc3)C[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol?
The InChIKey is BGKIXCLDDYSVEB-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H33ClO5/c1-29-21-12-8-19(9-13-21)5-3-15-31-24-17-22(16-23(27)25(24)28)30-14-2-4-18-6-10-20(26)11-7-18/h6-13,22-25,27-28H,2-5,14-17H2,1H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol?
(1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol has a molecular weight of 448.99 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-5-[3-(4-chlorophenyl)propoxy]-3-[3-(4-methoxyphenyl)propoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 67760785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).