(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione

C14H20O4 — CID 53475027

IUPAC(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione
SMILESC[C@H]1C/C=C\C[C@@H]2O[C@@H](CCCOC1=O)CC2=O
InChIInChI=1S/C14H20O4/c1-10-5-2-3-7-13-12(15)9-11(18-13)6-4-8-17-14(10)16/h2-3,10-11,13H,4-9H2,1H3/b3-2-/t10-,11-,13-/m0/s1
InChIKeyQDBAYEVSIPYDJJ-KYGPHQDXSA-N
MW252.31 g/mol
LogP2.02
Rot. Bonds

About (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione

(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione (PubChem CID 53475027) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione.

Molecular Properties

Compound Name(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione
PubChem CID53475027
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione
SMILESC[C@H]1C/C=C\C[C@@H]2O[C@@H](CCCOC1=O)CC2=O
InChIInChI=1S/C14H20O4/c1-10-5-2-3-7-13-12(15)9-11(18-13)6-4-8-17-14(10)16/h2-3,10-11,13H,4-9H2,1H3/b3-2-/t10-,11-,13-/m0/s1
InChIKeyQDBAYEVSIPYDJJ-KYGPHQDXSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione?
The IUPAC name of (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione (CID 53475027) is (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione.
What is the SMILES notation for (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione?
The canonical SMILES for (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione is C[C@H]1C/C=C\C[C@@H]2O[C@@H](CCCOC1=O)CC2=O.
What is the InChIKey of (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione?
The InChIKey is QDBAYEVSIPYDJJ-KYGPHQDXSA-N. The full InChI is InChI=1S/C14H20O4/c1-10-5-2-3-7-13-12(15)9-11(18-13)6-4-8-17-14(10)16/h2-3,10-11,13H,4-9H2,1H3/b3-2-/t10-,11-,13-/m0/s1.
What are the key properties of (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione?
(1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione has a molecular weight of 252.31 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9Z,12S)-7-methyl-5,15-dioxabicyclo[10.2.1]pentadec-9-ene-6,13-dione is sourced from PubChem (CID 53475027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).