(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one

C14H20O5 — CID 132525149

IUPAC(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@H](O)[C@H]2O[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4+,8-7+/t9-,10-,11+,13+,14-/m0/s1
InChIKeyIZTMFEJNMBMWKQ-SMRHDDPZSA-N
MW268.31 g/mol
LogP0.70
Rot. Bonds

About (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one

(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one (PubChem CID 132525149) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
PubChem CID132525149
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@H](O)[C@H]2O[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4+,8-7+/t9-,10-,11+,13+,14-/m0/s1
InChIKeyIZTMFEJNMBMWKQ-SMRHDDPZSA-N
XLogP0.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The IUPAC name of (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one (CID 132525149) is (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one.
What is the SMILES notation for (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The canonical SMILES for (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one is C[C@H]1CCC/C=C/[C@H](O)[C@H]2O[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The InChIKey is IZTMFEJNMBMWKQ-SMRHDDPZSA-N. The full InChI is InChI=1S/C14H20O5/c1-9-5-3-2-4-6-10(15)13-14(19-13)11(16)7-8-12(17)18-9/h4,6-11,13-16H,2-3,5H2,1H3/b6-4+,8-7+/t9-,10-,11+,13+,14-/m0/s1.
What are the key properties of (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one has a molecular weight of 268.31 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one is sourced from PubChem (CID 132525149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).