[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

C24H36O5 — CID 163187119

IUPAC[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/CC=C(C)[C@@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-16(2)22-12-10-17(3)8-7-9-18(4)23(27)13-11-21(15-28-19(5)25)14-24(22)29-20(6)26/h8-9,14,22-24,27H,1,7,10-13,15H2,2-6H3/b17-8+,18-9?,21-14+/t22-,23+,24+/m1/s1
InChIKeyVEMVDCAUWIBDLU-JRSRHVPASA-N
MW404.55 g/mol
LogP4.82
Rot. Bonds4

About [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (PubChem CID 163187119) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
PubChem CID163187119
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/CC=C(C)[C@@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-16(2)22-12-10-17(3)8-7-9-18(4)23(27)13-11-21(15-28-19(5)25)14-24(22)29-20(6)26/h8-9,14,22-24,27H,1,7,10-13,15H2,2-6H3/b17-8+,18-9?,21-14+/t22-,23+,24+/m1/s1
InChIKeyVEMVDCAUWIBDLU-JRSRHVPASA-N
XLogP4.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
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 [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The IUPAC name of [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (CID 163187119) is [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The canonical SMILES for [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is C=C(C)[C@H]1CC/C(C)=C/CC=C(C)[C@@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O.
What is the InChIKey of [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The InChIKey is VEMVDCAUWIBDLU-JRSRHVPASA-N. The full InChI is InChI=1S/C24H36O5/c1-16(2)22-12-10-17(3)8-7-9-18(4)23(27)13-11-21(15-28-19(5)25)14-24(22)29-20(6)26/h8-9,14,22-24,27H,1,7,10-13,15H2,2-6H3/b17-8+,18-9?,21-14+/t22-,23+,24+/m1/s1.
What are the key properties of [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate has a molecular weight of 404.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is sourced from PubChem (CID 163187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).