(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione

C18H18O3 — CID 10265793

IUPAC(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C3CC4C5CC3[C@H]2[C@@H]2[C@H]1[C@H]4C=C[C@H]52
InChIInChI=1S/C18H18O3/c19-17-15-13-9-3-7-5-1-2-6-8(7)4-10(9)14(12(6)11(5)13)16(15)18(20)21-17/h1-2,5-16H,3-4H2/t5-,6+,7?,8?,9?,10?,11+,12-,13+,14-,15-,16+
InChIKeyWBQJBWNAQQNMHD-GMCKXIBRSA-N
MW282.34 g/mol
LogP1.88
Rot. Bonds

About (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione

(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione (PubChem CID 10265793) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
PubChem CID10265793
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C3CC4C5CC3[C@H]2[C@@H]2[C@H]1[C@H]4C=C[C@H]52
InChIInChI=1S/C18H18O3/c19-17-15-13-9-3-7-5-1-2-6-8(7)4-10(9)14(12(6)11(5)13)16(15)18(20)21-17/h1-2,5-16H,3-4H2/t5-,6+,7?,8?,9?,10?,11+,12-,13+,14-,15-,16+
InChIKeyWBQJBWNAQQNMHD-GMCKXIBRSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione?
The IUPAC name of (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione (CID 10265793) is (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione.
What is the SMILES notation for (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione?
The canonical SMILES for (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C3CC4C5CC3[C@H]2[C@@H]2[C@H]1[C@H]4C=C[C@H]52.
What is the InChIKey of (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione?
The InChIKey is WBQJBWNAQQNMHD-GMCKXIBRSA-N. The full InChI is InChI=1S/C18H18O3/c19-17-15-13-9-3-7-5-1-2-6-8(7)4-10(9)14(12(6)11(5)13)16(15)18(20)21-17/h1-2,5-16H,3-4H2/t5-,6+,7?,8?,9?,10?,11+,12-,13+,14-,15-,16+.
What are the key properties of (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione?
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione has a molecular weight of 282.34 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione is sourced from PubChem (CID 10265793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).