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

C24H30O6 — CID 70446664

IUPAC(2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
SMILESCCc1ccc2c(c1)C(c1ccccc1CC)C2=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H30O6/c1-3-13-9-10-16-17(11-13)19(15-8-6-5-7-14(15)4-2)20(16)22(28)24(30)23(29)21(27)18(26)12-25/h5-11,18-19,21,23-30H,3-4,12H2,1-2H3/t18-,19?,21-,23+,24+/m1/s1
InChIKeyFKSFRHDOCGXVBE-JMGPHZNDSA-N
MW414.50 g/mol
LogP1.66
Rot. Bonds8

About (2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol (PubChem CID 70446664) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
PubChem CID70446664
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol
SMILESCCc1ccc2c(c1)C(c1ccccc1CC)C2=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H30O6/c1-3-13-9-10-16-17(11-13)19(15-8-6-5-7-14(15)4-2)20(16)22(28)24(30)23(29)21(27)18(26)12-25/h5-11,18-19,21,23-30H,3-4,12H2,1-2H3/t18-,19?,21-,23+,24+/m1/s1
InChIKeyFKSFRHDOCGXVBE-JMGPHZNDSA-N
XLogP1.66
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol (CID 70446664) is (2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-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-(2-ethylphenyl)-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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol is CCc1ccc2c(c1)C(c1ccccc1CC)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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol?
The InChIKey is FKSFRHDOCGXVBE-JMGPHZNDSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-13-9-10-16-17(11-13)19(15-8-6-5-7-14(15)4-2)20(16)22(28)24(30)23(29)21(27)18(26)12-25/h5-11,18-19,21,23-30H,3-4,12H2,1-2H3/t18-,19?,21-,23+,24+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-1-[3-ethyl-8-(2-ethylphenyl)-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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol has a molecular weight of 414.50 g/mol, XLogP of 1.66, 8 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-(2-ethylphenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 70446664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).