methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate

C27H36O6 — CID 14337575

IUPACmethyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)Cc1cc(C(=O)OC)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C27H36O6/c1-16-9-8-10-23-26(16,5)12-11-17(2)27(23,6)15-21-13-20(25(30)31-7)14-22(32-18(3)28)24(21)33-19(4)29/h13-14,17,23H,1,8-12,15H2,2-7H3
InChIKeyYBCLBOXMSYZSLC-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.67
Rot. Bonds5

About methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate

methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate (PubChem CID 14337575) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
PubChem CID14337575
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Namemethyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)Cc1cc(C(=O)OC)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C27H36O6/c1-16-9-8-10-23-26(16,5)12-11-17(2)27(23,6)15-21-13-20(25(30)31-7)14-22(32-18(3)28)24(21)33-19(4)29/h13-14,17,23H,1,8-12,15H2,2-7H3
InChIKeyYBCLBOXMSYZSLC-UHFFFAOYSA-N
XLogP5.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate?
The IUPAC name of methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate (CID 14337575) is methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate is C=C1CCCC2C1(C)CCC(C)C2(C)Cc1cc(C(=O)OC)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate?
The InChIKey is YBCLBOXMSYZSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-16-9-8-10-23-26(16,5)12-11-17(2)27(23,6)15-21-13-20(25(30)31-7)14-22(32-18(3)28)24(21)33-19(4)29/h13-14,17,23H,1,8-12,15H2,2-7H3.
What are the key properties of methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate?
methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate has a molecular weight of 456.58 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate is sourced from PubChem (CID 14337575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).