[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate

C37H56O8 — CID 143547251

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate
SMILESCCC(OC)C(C)CC(C)C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)c2ccccc2)/C=C/C1C
InChIInChI=1S/C37H56O8/c1-9-31(43-8)27(5)22-28(6)34(40)24(2)14-13-15-25(3)35-26(4)18-19-32(44-36(41)29-16-11-10-12-17-29)37(7,42)21-20-30(38)23-33(39)45-35/h10-19,24,26-28,30-32,34-35,38,40,42H,9,20-23H2,1-8H3/b14-13+,19-18+,25-15+
InChIKeyJHDCFINIDZJIFW-PAKZOYIISA-N
MW628.85 g/mol
LogP6.20
Rot. Bonds12

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate (PubChem CID 143547251) has the molecular formula C37H56O8 and a molecular weight of 628.85 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate
PubChem CID143547251
Molecular FormulaC37H56O8
Molecular Weight628.85 g/mol
Exact Mass628.40
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate
SMILESCCC(OC)C(C)CC(C)C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)c2ccccc2)/C=C/C1C
InChIInChI=1S/C37H56O8/c1-9-31(43-8)27(5)22-28(6)34(40)24(2)14-13-15-25(3)35-26(4)18-19-32(44-36(41)29-16-11-10-12-17-29)37(7,42)21-20-30(38)23-33(39)45-35/h10-19,24,26-28,30-32,34-35,38,40,42H,9,20-23H2,1-8H3/b14-13+,19-18+,25-15+
InChIKeyJHDCFINIDZJIFW-PAKZOYIISA-N
XLogP6.20
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2R,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71761204
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71492018
[(4E)-2-[(2E,4E)-7,8-dihydroxy-11-methoxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
CID 89325817
[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 21024102
(4R,7R,8R,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
CID 164965462
(4S,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
CID 164965466
(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
CID 164965468
[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] pyrrolidine-1-carboxylate
CID 89325444
[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 2-aminoacetate
CID 143547370
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-[2-(pyridin-2-ylamino)ethyl]carbamate
CID 143547298
[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185915
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol
CID 164983807

Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate (CID 143547251) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate is CCC(OC)C(C)CC(C)C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)c2ccccc2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate?
The InChIKey is JHDCFINIDZJIFW-PAKZOYIISA-N. The full InChI is InChI=1S/C37H56O8/c1-9-31(43-8)27(5)22-28(6)34(40)24(2)14-13-15-25(3)35-26(4)18-19-32(44-36(41)29-16-11-10-12-17-29)37(7,42)21-20-30(38)23-33(39)45-35/h10-19,24,26-28,30-32,34-35,38,40,42H,9,20-23H2,1-8H3/b14-13+,19-18+,25-15+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate has a molecular weight of 628.85 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] benzoate is sourced from PubChem (CID 143547251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).