2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate

C29H40O8 — CID 85142476

IUPAC2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
SMILESCC(=O)CC1C(=O)C(COC(C)=O)=CCC(C)(CC=CC(C)(C)OC(C)=O)C1C=COC(=O)C=C(C)C
InChIInChI=1S/C29H40O8/c1-19(2)16-26(33)35-15-11-25-24(17-20(3)30)27(34)23(18-36-21(4)31)10-14-29(25,8)13-9-12-28(6,7)37-22(5)32/h9-12,15-16,24-25H,13-14,17-18H2,1-8H3
InChIKeyKTRHPQOCDKSSMH-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.98
Rot. Bonds11

About 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate

2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate (PubChem CID 85142476) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
PubChem CID85142476
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
SMILESCC(=O)CC1C(=O)C(COC(C)=O)=CCC(C)(CC=CC(C)(C)OC(C)=O)C1C=COC(=O)C=C(C)C
InChIInChI=1S/C29H40O8/c1-19(2)16-26(33)35-15-11-25-24(17-20(3)30)27(34)23(18-36-21(4)31)10-14-29(25,8)13-9-12-28(6,7)37-22(5)32/h9-12,15-16,24-25H,13-14,17-18H2,1-8H3
InChIKeyKTRHPQOCDKSSMH-UHFFFAOYSA-N
XLogP4.98
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate?
The IUPAC name of 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate (CID 85142476) is 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate?
The canonical SMILES for 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate is CC(=O)CC1C(=O)C(COC(C)=O)=CCC(C)(CC=CC(C)(C)OC(C)=O)C1C=COC(=O)C=C(C)C.
What is the InChIKey of 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate?
The InChIKey is KTRHPQOCDKSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8/c1-19(2)16-26(33)35-15-11-25-24(17-20(3)30)27(34)23(18-36-21(4)31)10-14-29(25,8)13-9-12-28(6,7)37-22(5)32/h9-12,15-16,24-25H,13-14,17-18H2,1-8H3.
What are the key properties of 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate?
2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-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, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate is sourced from PubChem (CID 85142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).