[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate

C19H30O5 — CID 11382175

IUPAC[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(/CO)C[C@@H](OC(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C19H30O5/c1-12(2)19-17(23-14(4)21)9-13(3)7-6-8-16(11-20)10-18(19)24-15(5)22/h8-9,12,17-20H,6-7,10-11H2,1-5H3/b13-9+,16-8+/t17-,18-,19-/m1/s1
InChIKeyGPRBDIBLNPZNSW-ISRQIGLJSA-N
MW338.44 g/mol
LogP3.17
Rot. Bonds4

About [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate

[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate (PubChem CID 11382175) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
PubChem CID11382175
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(/CO)C[C@@H](OC(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C19H30O5/c1-12(2)19-17(23-14(4)21)9-13(3)7-6-8-16(11-20)10-18(19)24-15(5)22/h8-9,12,17-20H,6-7,10-11H2,1-5H3/b13-9+,16-8+/t17-,18-,19-/m1/s1
InChIKeyGPRBDIBLNPZNSW-ISRQIGLJSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.17
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 [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate?
The IUPAC name of [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate (CID 11382175) is [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate.
What is the SMILES notation for [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate?
The canonical SMILES for [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate is CC(=O)O[C@@H]1/C=C(\C)CC/C=C(/CO)C[C@@H](OC(C)=O)[C@@H]1C(C)C.
What is the InChIKey of [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate?
The InChIKey is GPRBDIBLNPZNSW-ISRQIGLJSA-N. The full InChI is InChI=1S/C19H30O5/c1-12(2)19-17(23-14(4)21)9-13(3)7-6-8-16(11-20)10-18(19)24-15(5)22/h8-9,12,17-20H,6-7,10-11H2,1-5H3/b13-9+,16-8+/t17-,18-,19-/m1/s1.
What are the key properties of [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate?
[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate is sourced from PubChem (CID 11382175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).