(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate

C28H47O4- — CID 59271568

IUPAC(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
SMILESC/C(=C\CCC(C)(O)CCCC(C)C(=O)[O-])CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C28H48O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h10,13-14,21-25,31H,7-9,11-12,15-19H2,1-6H3,(H,29,30)/p-1/b20-10+
InChIKeyQVIPJHFHDZOPGE-KEBDBYFISA-M
MW447.68 g/mol
LogP5.59
Rot. Bonds12

About (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate

(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate (PubChem CID 59271568) has the molecular formula C28H47O4- and a molecular weight of 447.68 g/mol. Its IUPAC name is (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate.

Molecular Properties

Compound Name(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
PubChem CID59271568
Molecular FormulaC28H47O4-
Molecular Weight447.68 g/mol
Exact Mass447.35
IUPAC Name(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate
SMILESC/C(=C\CCC(C)(O)CCCC(C)C(=O)[O-])CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C28H48O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h10,13-14,21-25,31H,7-9,11-12,15-19H2,1-6H3,(H,29,30)/p-1/b20-10+
InChIKeyQVIPJHFHDZOPGE-KEBDBYFISA-M
XLogP5.59
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate?
The IUPAC name of (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) is (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate.
What is the SMILES notation for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate?
The canonical SMILES for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate is C/C(=C\CCC(C)(O)CCCC(C)C(=O)[O-])CCCC1(C)CCC2C=CC(C)C(C)C2O1.
What is the InChIKey of (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate?
The InChIKey is QVIPJHFHDZOPGE-KEBDBYFISA-M. The full InChI is InChI=1S/C28H48O4/c1-20(10-7-16-27(5,31)17-9-12-22(3)26(29)30)11-8-18-28(6)19-15-24-14-13-21(2)23(4)25(24)32-28/h10,13-14,21-25,31H,7-9,11-12,15-19H2,1-6H3,(H,29,30)/p-1/b20-10+.
What are the key properties of (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate?
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate has a molecular weight of 447.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-9-enoate is sourced from PubChem (CID 59271568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).