(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol

C29H50O4 — CID 143425609

IUPAC(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol
SMILESC=C(O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=C(O1)C(C)C(C)C(O)C2
InChIInChI=1S/C29H50O4/c1-20(11-8-15-28(6,32)16-10-13-21(2)24(5)30)12-9-17-29(7)18-14-25-19-26(31)22(3)23(4)27(25)33-29/h12,21-23,26,30-32H,5,8-11,13-19H2,1-4,6-7H3/b20-12+
InChIKeyKVRLISYXOUQRDH-UDWIEESQSA-N
MW462.72 g/mol
LogP7.37
Rot. Bonds12

About (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol

(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol (PubChem CID 143425609) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol.

Molecular Properties

Compound Name(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol
PubChem CID143425609
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol
SMILESC=C(O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=C(O1)C(C)C(C)C(O)C2
InChIInChI=1S/C29H50O4/c1-20(11-8-15-28(6,32)16-10-13-21(2)24(5)30)12-9-17-29(7)18-14-25-19-26(31)22(3)23(4)27(25)33-29/h12,21-23,26,30-32H,5,8-11,13-19H2,1-4,6-7H3/b20-12+
InChIKeyKVRLISYXOUQRDH-UDWIEESQSA-N
XLogP7.37
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one
CID 122634730
(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
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
(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
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59271387
(2R)-2,7,8-trimethyl-2-[(8S)-4,8,12-trimethyltrideca-3,11-dienyl]-3,4-dihydrochromen-6-ol
CID 123377482
(E)-2-bromo-2,6-dimethyl-9-[(2R)-2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl]non-6-en-3-ol
CID 159207141
(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
CID 102351634
30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
CID 95224359
(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
CID 24795936
6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridecanoic acid
CID 24996185

Frequently Asked Questions

What is the IUPAC name of (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol?
The IUPAC name of (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol (CID 143425609) is (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol.
What is the SMILES notation for (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol?
The canonical SMILES for (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol is C=C(O)C(C)CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=C(O1)C(C)C(C)C(O)C2.
What is the InChIKey of (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol?
The InChIKey is KVRLISYXOUQRDH-UDWIEESQSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(11-8-15-28(6,32)16-10-13-21(2)24(5)30)12-9-17-29(7)18-14-25-19-26(31)22(3)23(4)27(25)33-29/h12,21-23,26,30-32H,5,8-11,13-19H2,1-4,6-7H3/b20-12+.
What are the key properties of (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol?
(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol has a molecular weight of 462.72 g/mol, XLogP of 7.37, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol is sourced from PubChem (CID 143425609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).