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

C31H46O7 — CID 5468604

IUPAC2-[(3Z,7E)-11,17-diacetyloxy-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(OC(C)=O)C(=O)C2(C)C/C=C(/C)CC/C=C(\C)CCC(OC(C)=O)C(C)CCC12
InChIInChI=1S/C31H46O7/c1-19-10-9-11-20(2)16-17-31(8)26(14-13-21(3)27(15-12-19)37-24(6)33)28(22(4)18-36-23(5)32)29(30(31)35)38-25(7)34/h10,16,21-22,26-27H,9,11-15,17-18H2,1-8H3/b19-10+,20-16-
InChIKeyIPTSNIQDTMWNTA-DXMXTUCYSA-N
MW530.70 g/mol
LogP6.41
Rot. Bonds5

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

2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate (PubChem CID 5468604) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate.

Molecular Properties

Compound Name2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
PubChem CID5468604
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name2-[(3Z,7E)-11,17-diacetyloxy-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(OC(C)=O)C(=O)C2(C)C/C=C(/C)CC/C=C(\C)CCC(OC(C)=O)C(C)CCC12
InChIInChI=1S/C31H46O7/c1-19-10-9-11-20(2)16-17-31(8)26(14-13-21(3)27(15-12-19)37-24(6)33)28(22(4)18-36-23(5)32)29(30(31)35)38-25(7)34/h10,16,21-22,26-27H,9,11-15,17-18H2,1-8H3/b19-10+,20-16-
InChIKeyIPTSNIQDTMWNTA-DXMXTUCYSA-N
XLogP6.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,7E)-11,17-diacetyloxy-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,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate (CID 5468604) is 2-[(3Z,7E)-11,17-diacetyloxy-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,7E)-11,17-diacetyloxy-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,7E)-11,17-diacetyloxy-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(OC(C)=O)C(=O)C2(C)C/C=C(/C)CC/C=C(\C)CCC(OC(C)=O)C(C)CCC12.
What is the InChIKey of 2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
The InChIKey is IPTSNIQDTMWNTA-DXMXTUCYSA-N. The full InChI is InChI=1S/C31H46O7/c1-19-10-9-11-20(2)16-17-31(8)26(14-13-21(3)27(15-12-19)37-24(6)33)28(22(4)18-36-23(5)32)29(30(31)35)38-25(7)34/h10,16,21-22,26-27H,9,11-15,17-18H2,1-8H3/b19-10+,20-16-.
What are the key properties of 2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate?
2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate has a molecular weight of 530.70 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate is sourced from PubChem (CID 5468604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).