5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol

C29H50O4 — CID 138465705

IUPAC5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol
SMILESCOC1=C(O)C(O)C(C)C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)CC=C(C)C)C1O
InChIInChI=1S/C29H50O4/c1-19(2)13-15-28(6,7)18-21(4)14-16-29(8,9)17-20(3)11-12-23-22(5)24(30)26(32)27(33-10)25(23)31/h11,13-14,22-25,30-32H,12,15-18H2,1-10H3/b20-11+,21-14+
InChIKeyVTSFOYLVZYEQOV-FENOTYGDSA-N
MW462.72 g/mol
LogP7.25
Rot. Bonds11

About 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol

5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol (PubChem CID 138465705) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol.

Molecular Properties

Compound Name5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol
PubChem CID138465705
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol
SMILESCOC1=C(O)C(O)C(C)C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)CC=C(C)C)C1O
InChIInChI=1S/C29H50O4/c1-19(2)13-15-28(6,7)18-21(4)14-16-29(8,9)17-20(3)11-12-23-22(5)24(30)26(32)27(33-10)25(23)31/h11,13-14,22-25,30-32H,12,15-18H2,1-10H3/b20-11+,21-14+
InChIKeyVTSFOYLVZYEQOV-FENOTYGDSA-N
XLogP7.25
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol with MolForge

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Related Compounds

6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinol
CID 129703996
6-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methylcyclohex-2-en-1-ol
CID 137448023
(2R,3R,4R,5R)-6-[(E)-3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol
CID 68007625
2,3-dimethoxy-5-methyl-6-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-diene-1,4-diol
CID 70917092
6-[3-Methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol
CID 74155511
2,3-Dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-ol
CID 118664410
2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 118674435
2,3-Dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
CID 123160385
(3E)-12-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-2,6,10-trimethyldodeca-3,6,10-trienal
CID 123688278
2,3-Dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
CID 123718663
(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one
CID 123943656
3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol
CID 138465677

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol?
The IUPAC name of 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol (CID 138465705) is 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol.
What is the SMILES notation for 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol?
The canonical SMILES for 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol is COC1=C(O)C(O)C(C)C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)(C)CC=C(C)C)C1O.
What is the InChIKey of 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol?
The InChIKey is VTSFOYLVZYEQOV-FENOTYGDSA-N. The full InChI is InChI=1S/C29H50O4/c1-19(2)13-15-28(6,7)18-21(4)14-16-29(8,9)17-20(3)11-12-23-22(5)24(30)26(32)27(33-10)25(23)31/h11,13-14,22-25,30-32H,12,15-18H2,1-10H3/b20-11+,21-14+.
What are the key properties of 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol?
5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol has a molecular weight of 462.72 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,7E)-3,5,5,8,10,10,13-heptamethyltetradeca-2,7,12-trienyl]-3-methoxy-6-methylcyclohex-2-ene-1,2,4-triol is sourced from PubChem (CID 138465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).