[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate

C28H36O6 — CID 162901065

IUPAC[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CCCC(C)=C[C@H](OC(C)=O)[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H36O6/c1-18(2)28-25(33-22(6)30)16-19(3)8-7-9-20(4)17-26(28)34-27(31)15-12-23-10-13-24(14-11-23)32-21(5)29/h9-16,18,25-26,28H,7-8,17H2,1-6H3/t25-,26-,28-/m0/s1
InChIKeyGHAZZQLUFLPESV-NSVAZKTRSA-N
MW468.59 g/mol
LogP5.82
Rot. Bonds6

About [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate

[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 162901065) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID162901065
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CCCC(C)=C[C@H](OC(C)=O)[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H36O6/c1-18(2)28-25(33-22(6)30)16-19(3)8-7-9-20(4)17-26(28)34-27(31)15-12-23-10-13-24(14-11-23)32-21(5)29/h9-16,18,25-26,28H,7-8,17H2,1-6H3/t25-,26-,28-/m0/s1
InChIKeyGHAZZQLUFLPESV-NSVAZKTRSA-N
XLogP5.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate (CID 162901065) is [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CCCC(C)=C[C@H](OC(C)=O)[C@@H]2C(C)C)cc1.
What is the InChIKey of [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is GHAZZQLUFLPESV-NSVAZKTRSA-N. The full InChI is InChI=1S/C28H36O6/c1-18(2)28-25(33-22(6)30)16-19(3)8-7-9-20(4)17-26(28)34-27(31)15-12-23-10-13-24(14-11-23)32-21(5)29/h9-16,18,25-26,28H,7-8,17H2,1-6H3/t25-,26-,28-/m0/s1.
What are the key properties of [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 468.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 162901065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).