(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one

C14H20O5 — CID 6443374

IUPAC(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
SMILESCC1CCC/C=C\C(O)C2OC2C(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-
InChIKeyIZTMFEJNMBMWKQ-MOIRPGTBSA-N
MW268.31 g/mol
LogP0.70
Rot. Bonds

About (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one

(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one (PubChem CID 6443374) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
PubChem CID6443374
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
SMILESCC1CCC/C=C\C(O)C2OC2C(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-
InChIKeyIZTMFEJNMBMWKQ-MOIRPGTBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The IUPAC name of (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one (CID 6443374) is (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one.
What is the SMILES notation for (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The canonical SMILES for (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one is CC1CCC/C=C\C(O)C2OC2C(O)/C=C\C(=O)O1.
What is the InChIKey of (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
The InChIKey is IZTMFEJNMBMWKQ-MOIRPGTBSA-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-.
What are the key properties of (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one?
(3Z,11Z)-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 (3Z,11Z)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one is sourced from PubChem (CID 6443374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).