(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol

C23H28O6 — CID 67803695

IUPAC(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
SMILESCCc1ccc2c(c1)C(c1ccc(C)cc1)C2=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H28O6/c1-3-13-6-9-15-16(10-13)18(14-7-4-12(2)5-8-14)19(15)21(27)23(29)22(28)20(26)17(25)11-24/h4-10,17-18,20,22-29H,3,11H2,1-2H3/t17-,18?,20-,22+,23+/m1/s1
InChIKeyKPKAYYALXDLPEH-DLBQSYEISA-N
MW400.47 g/mol
LogP1.41
Rot. Bonds7

About (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol

(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol (PubChem CID 67803695) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
PubChem CID67803695
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
SMILESCCc1ccc2c(c1)C(c1ccc(C)cc1)C2=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C23H28O6/c1-3-13-6-9-15-16(10-13)18(14-7-4-12(2)5-8-14)19(15)21(27)23(29)22(28)20(26)17(25)11-24/h4-10,17-18,20,22-29H,3,11H2,1-2H3/t17-,18?,20-,22+,23+/m1/s1
InChIKeyKPKAYYALXDLPEH-DLBQSYEISA-N
XLogP1.41
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 51.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol (CID 67803695) is (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol is CCc1ccc2c(c1)C(c1ccc(C)cc1)C2=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol?
The InChIKey is KPKAYYALXDLPEH-DLBQSYEISA-N. The full InChI is InChI=1S/C23H28O6/c1-3-13-6-9-15-16(10-13)18(14-7-4-12(2)5-8-14)19(15)21(27)23(29)22(28)20(26)17(25)11-24/h4-10,17-18,20,22-29H,3,11H2,1-2H3/t17-,18?,20-,22+,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol?
(2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol has a molecular weight of 400.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-1-[3-ethyl-8-(4-methylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 67803695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).