[(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

C29H40O8 — CID 10029533

IUPAC[(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
SMILESC=C(C)C(CC[C@@]1(C)CC=C(COC(C)=O)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OC(C)=O
InChIInChI=1S/C29H40O8/c1-18(2)15-27(33)35-14-11-25-24(16-20(5)30)28(34)23(17-36-21(6)31)9-12-29(25,8)13-10-26(19(3)4)37-22(7)32/h9,11,14-15,24-26H,3,10,12-13,16-17H2,1-2,4-8H3/b14-11+/t24-,25-,26?,29+/m0/s1
InChIKeyRVXIDAKARLZMMV-ATIRDTRSSA-N
MW516.63 g/mol
LogP4.98
Rot. Bonds12

About [(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

[(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 (PubChem CID 10029533) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10029533
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name[(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
SMILESC=C(C)C(CC[C@@]1(C)CC=C(COC(C)=O)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OC(C)=O
InChIInChI=1S/C29H40O8/c1-18(2)15-27(33)35-14-11-25-24(16-20(5)30)28(34)23(17-36-21(6)31)9-12-29(25,8)13-10-26(19(3)4)37-22(7)32/h9,11,14-15,24-26H,3,10,12-13,16-17H2,1-2,4-8H3/b14-11+/t24-,25-,26?,29+/m0/s1
InChIKeyRVXIDAKARLZMMV-ATIRDTRSSA-N
XLogP4.98
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)C(CC[C@@]1(C)CC=C(COC(C)=O)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RVXIDAKARLZMMV-ATIRDTRSSA-N. The full InChI is InChI=1S/C29H40O8/c1-18(2)15-27(33)35-14-11-25-24(16-20(5)30)28(34)23(17-36-21(6)31)9-12-29(25,8)13-10-26(19(3)4)37-22(7)32/h9,11,14-15,24-26H,3,10,12-13,16-17H2,1-2,4-8H3/b14-11+/t24-,25-,26?,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.63 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10029533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).