2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate

C27H42O5 — CID 6477483

IUPAC2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C(=O)C2(C)C/C=C(/C)CC/C=C(/C)CCC(O)C(C)CCC12
InChIInChI=1S/C27H42O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,14,19-20,22-23,29-30H,7,9-13,15-16H2,1-6H3/b17-8-,18-14-
InChIKeyNXAIHHHELDCRMP-XDORWZGFSA-N
MW446.63 g/mol
LogP5.84
Rot. Bonds3

About 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate

2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate (PubChem CID 6477483) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate.

Molecular Properties

Compound Name2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
PubChem CID6477483
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
SMILESCC(=O)OCC(C)C1=C(O)C(=O)C2(C)C/C=C(/C)CC/C=C(/C)CCC(O)C(C)CCC12
InChIInChI=1S/C27H42O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,14,19-20,22-23,29-30H,7,9-13,15-16H2,1-6H3/b17-8-,18-14-
InChIKeyNXAIHHHELDCRMP-XDORWZGFSA-N
XLogP5.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
The IUPAC name of 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate (CID 6477483) is 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate.
What is the SMILES notation for 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
The canonical SMILES for 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate is CC(=O)OCC(C)C1=C(O)C(=O)C2(C)C/C=C(/C)CC/C=C(/C)CCC(O)C(C)CCC12.
What is the InChIKey of 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
The InChIKey is NXAIHHHELDCRMP-XDORWZGFSA-N. The full InChI is InChI=1S/C27H42O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,14,19-20,22-23,29-30H,7,9-13,15-16H2,1-6H3/b17-8-,18-14-.
What are the key properties of 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate has a molecular weight of 446.63 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,7Z)-11,17-dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate is sourced from PubChem (CID 6477483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).