(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate

C28H49O4- — CID 59271564

IUPAC(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
SMILESC/C(=C\CCC(C)C(=O)[O-])CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C28H50O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h12,20-26,29H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b19-12+
InChIKeyQRXBGBNVJKSQAF-XDHOZWIPSA-M
MW449.70 g/mol
LogP5.67
Rot. Bonds12

About (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate

(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate (PubChem CID 59271564) has the molecular formula C28H49O4- and a molecular weight of 449.70 g/mol. Its IUPAC name is (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate.

Molecular Properties

Compound Name(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
PubChem CID59271564
Molecular FormulaC28H49O4-
Molecular Weight449.70 g/mol
Exact Mass449.36
IUPAC Name(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
SMILESC/C(=C\CCC(C)C(=O)[O-])CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C28H50O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h12,20-26,29H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b19-12+
InChIKeyQRXBGBNVJKSQAF-XDHOZWIPSA-M
XLogP5.67
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate with MolForge

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Related Compounds

(3R)-7-hydroxy-14-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-3,7,11-trimethyltetradec-1-en-2-olate
CID 143728404
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
CID 59271585
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
CID 59271568
13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridecane-1,1,6-triol
CID 143728361
(E)-2,6-dimethylnon-5-enoate
CID 59229388
(7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate
CID 143728359
(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
CID 59824213
(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542

Frequently Asked Questions

What is the IUPAC name of (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate?
The IUPAC name of (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate (CID 59271564) is (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate.
What is the SMILES notation for (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate?
The canonical SMILES for (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate is C/C(=C\CCC(C)C(=O)[O-])CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1.
What is the InChIKey of (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate?
The InChIKey is QRXBGBNVJKSQAF-XDHOZWIPSA-M. The full InChI is InChI=1S/C28H50O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h12,20-26,29H,7-11,13-18H2,1-6H3,(H,30,31)/p-1/b19-12+.
What are the key properties of (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate?
(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate has a molecular weight of 449.70 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate is sourced from PubChem (CID 59271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).