[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

C25H38O7 — CID 10411484

IUPAC[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC(O)C(C)(C)O)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21?,25+/m0/s1
InChIKeyQITBJTPHBLIQAN-SGVLUOOISA-N
MW450.57 g/mol
LogP3.03
Rot. Bonds10

About [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 10411484) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID10411484
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC(O)C(C)(C)O)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21?,25+/m0/s1
InChIKeyQITBJTPHBLIQAN-SGVLUOOISA-N
XLogP3.03
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Related Compounds

CID 122177326
CID 122177326
Vibsanin C
CID 10432070
2-[(S)-[(2S,7R)-3,7-dimethyl-7-[2-[(1S,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-5,6-dihydro-2H-oxepin-2-yl]-hydroxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 145958502
5-Epi-Vibsanin G
CID 10388101
Neovibsanin I
CID 10788065
Vibsanin U
CID 11282367
Eunicea sesquiterpenoid 6
CID 11523156
[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 9980260
[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 10319743
[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 10029533
[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-[(E)-4-acetyloxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 10436591
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 46884911

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 10411484) is [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC(O)C(C)(C)O)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is QITBJTPHBLIQAN-SGVLUOOISA-N. The full InChI is InChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21?,25+/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 450.57 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-2-(3,4-dihydroxy-4-methylpentyl)-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10411484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).