[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate

C30H44O5 — CID 146514634

IUPAC[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate
SMILESCCCC(=O)O[C@]1(C)C[C@@H](C)C23C=C(C)CC2CC(COC(=O)C(C)=C(C)C)=CC(C3=O)C1(C)C
InChIInChI=1S/C30H44O5/c1-10-11-25(31)35-29(9)16-20(5)30-15-19(4)12-23(30)13-22(14-24(26(30)32)28(29,7)8)17-34-27(33)21(6)18(2)3/h14-15,20,23-24H,10-13,16-17H2,1-9H3/t20-,23?,24?,29-,30?/m1/s1
InChIKeyBVSNSVOEKWTFBO-HEZAPMGCSA-N
MW484.68 g/mol
LogP6.52
Rot. Bonds6

About [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate

[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate (PubChem CID 146514634) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate
PubChem CID146514634
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate
SMILESCCCC(=O)O[C@]1(C)C[C@@H](C)C23C=C(C)CC2CC(COC(=O)C(C)=C(C)C)=CC(C3=O)C1(C)C
InChIInChI=1S/C30H44O5/c1-10-11-25(31)35-29(9)16-20(5)30-15-19(4)12-23(30)13-22(14-24(26(30)32)28(29,7)8)17-34-27(33)21(6)18(2)3/h14-15,20,23-24H,10-13,16-17H2,1-9H3/t20-,23?,24?,29-,30?/m1/s1
InChIKeyBVSNSVOEKWTFBO-HEZAPMGCSA-N
XLogP6.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate?
The IUPAC name of [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate (CID 146514634) is [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate is CCCC(=O)O[C@]1(C)C[C@@H](C)C23C=C(C)CC2CC(COC(=O)C(C)=C(C)C)=CC(C3=O)C1(C)C.
What is the InChIKey of [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate?
The InChIKey is BVSNSVOEKWTFBO-HEZAPMGCSA-N. The full InChI is InChI=1S/C30H44O5/c1-10-11-25(31)35-29(9)16-20(5)30-15-19(4)12-23(30)13-22(14-24(26(30)32)28(29,7)8)17-34-27(33)21(6)18(2)3/h14-15,20,23-24H,10-13,16-17H2,1-9H3/t20-,23?,24?,29-,30?/m1/s1.
What are the key properties of [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate?
[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate has a molecular weight of 484.68 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 146514634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).