[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate

C20H28O7 — CID 91042206

IUPAC[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
SMILESC=C1COC(=O)C2C=C(C)C3(O)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C20H28O7/c1-10(2)17(22)26-14-7-19(5)15(21)8-20(24,27-19)12(4)6-13-16(14)11(3)9-25-18(13)23/h6,10,13-16,21,24H,3,7-9H2,1-2,4-5H3/t13?,14?,15?,16-,19-,20?/m0/s1
InChIKeyXVPQWVLZPJDNFS-PNGPSFQMSA-N
MW380.44 g/mol
LogP1.48
Rot. Bonds2

About [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate

[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (PubChem CID 91042206) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
PubChem CID91042206
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
SMILESC=C1COC(=O)C2C=C(C)C3(O)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C20H28O7/c1-10(2)17(22)26-14-7-19(5)15(21)8-20(24,27-19)12(4)6-13-16(14)11(3)9-25-18(13)23/h6,10,13-16,21,24H,3,7-9H2,1-2,4-5H3/t13?,14?,15?,16-,19-,20?/m0/s1
InChIKeyXVPQWVLZPJDNFS-PNGPSFQMSA-N
XLogP1.48
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The IUPAC name of [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (CID 91042206) is [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate.
What is the SMILES notation for [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The canonical SMILES for [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate is C=C1COC(=O)C2C=C(C)C3(O)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The InChIKey is XVPQWVLZPJDNFS-PNGPSFQMSA-N. The full InChI is InChI=1S/C20H28O7/c1-10(2)17(22)26-14-7-19(5)15(21)8-20(24,27-19)12(4)6-13-16(14)11(3)9-25-18(13)23/h6,10,13-16,21,24H,3,7-9H2,1-2,4-5H3/t13?,14?,15?,16-,19-,20?/m0/s1.
What are the key properties of [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate is sourced from PubChem (CID 91042206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).