(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate

C29H36N2O6 — CID 72636870

IUPAC(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1C=CCC(OC(=O)C=Cc2cn(C)cn2)Cc2c(C)ccc(C(C)C)c2CC1OC(C)=O
InChIInChI=1S/C29H36N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-13,16-18,23,27-28H,8,14-15H2,1-6H3
InChIKeyWAMRSYGVFMZLLI-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.39
Rot. Bonds6

About (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate

(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 72636870) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID72636870
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)OC1C=CCC(OC(=O)C=Cc2cn(C)cn2)Cc2c(C)ccc(C(C)C)c2CC1OC(C)=O
InChIInChI=1S/C29H36N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-13,16-18,23,27-28H,8,14-15H2,1-6H3
InChIKeyWAMRSYGVFMZLLI-UHFFFAOYSA-N
XLogP4.39
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate (CID 72636870) is (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)OC1C=CCC(OC(=O)C=Cc2cn(C)cn2)Cc2c(C)ccc(C(C)C)c2CC1OC(C)=O.
What is the InChIKey of (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is WAMRSYGVFMZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-13,16-18,23,27-28H,8,14-15H2,1-6H3.
What are the key properties of (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate?
(6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 508.62 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diacetyloxy-1-methyl-4-propan-2-yl-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 72636870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).