[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate

C27H38O4 — CID 170989799

IUPAC[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate
SMILESCC(=O)OCC(C)=CCC[C@@H](C)C1=CC[C@]2(C)C[C@@H]3[C@@H]4/C(=C\C[C@@H]12)C(=O)O[C@@H]4C[C@@H]3C
InChIInChI=1S/C27H38O4/c1-16(15-30-19(4)28)7-6-8-17(2)20-11-12-27(5)14-22-18(3)13-24-25(22)21(26(29)31-24)9-10-23(20)27/h7,9,11,17-18,22-25H,6,8,10,12-15H2,1-5H3/b16-7?,21-9+/t17-,18+,22+,23+,24-,25+,27-/m1/s1
InChIKeyWCVGJQNTSQQMGT-LILPOMBYSA-N
MW426.60 g/mol
LogP5.78
Rot. Bonds6

About [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate

[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate (PubChem CID 170989799) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate.

Molecular Properties

Compound Name[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate
PubChem CID170989799
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate
SMILESCC(=O)OCC(C)=CCC[C@@H](C)C1=CC[C@]2(C)C[C@@H]3[C@@H]4/C(=C\C[C@@H]12)C(=O)O[C@@H]4C[C@@H]3C
InChIInChI=1S/C27H38O4/c1-16(15-30-19(4)28)7-6-8-17(2)20-11-12-27(5)14-22-18(3)13-24-25(22)21(26(29)31-24)9-10-23(20)27/h7,9,11,17-18,22-25H,6,8,10,12-15H2,1-5H3/b16-7?,21-9+/t17-,18+,22+,23+,24-,25+,27-/m1/s1
InChIKeyWCVGJQNTSQQMGT-LILPOMBYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate?
The IUPAC name of [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate (CID 170989799) is [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate.
What is the SMILES notation for [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate?
The canonical SMILES for [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate is CC(=O)OCC(C)=CCC[C@@H](C)C1=CC[C@]2(C)C[C@@H]3[C@@H]4/C(=C\C[C@@H]12)C(=O)O[C@@H]4C[C@@H]3C.
What is the InChIKey of [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate?
The InChIKey is WCVGJQNTSQQMGT-LILPOMBYSA-N. The full InChI is InChI=1S/C27H38O4/c1-16(15-30-19(4)28)7-6-8-17(2)20-11-12-27(5)14-22-18(3)13-24-25(22)21(26(29)31-24)9-10-23(20)27/h7,9,11,17-18,22-25H,6,8,10,12-15H2,1-5H3/b16-7?,21-9+/t17-,18+,22+,23+,24-,25+,27-/m1/s1.
What are the key properties of [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate?
[(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate has a molecular weight of 426.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(1S,3S,7R,9E,13R,15S,16R)-3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl]-2-methylhept-2-enyl] acetate is sourced from PubChem (CID 170989799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).