(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione

C16H16O3 — CID 125034505

IUPAC(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC3CC1[C@H]2C3
InChIInChI=1S/C16H16O3/c17-15-13-9-4-10(14(13)16(18)19-15)12-8-3-5-1-6(8)7(2-5)11(9)12/h5-10,13-14H,1-4H2/t5?,6?,7-,8+,9-,10-,13-,14+/m0/s1
InChIKeyJWKGKWVATJJPBG-HCCDYVBPSA-N
MW256.30 g/mol
LogP1.92
Rot. Bonds

About (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione

(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione (PubChem CID 125034505) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione.

Molecular Properties

Compound Name(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione
PubChem CID125034505
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC3CC1[C@H]2C3
InChIInChI=1S/C16H16O3/c17-15-13-9-4-10(14(13)16(18)19-15)12-8-3-5-1-6(8)7(2-5)11(9)12/h5-10,13-14H,1-4H2/t5?,6?,7-,8+,9-,10-,13-,14+/m0/s1
InChIKeyJWKGKWVATJJPBG-HCCDYVBPSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.92
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 (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione?
The IUPAC name of (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione (CID 125034505) is (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione.
What is the SMILES notation for (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione?
The canonical SMILES for (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC3CC1[C@H]2C3.
What is the InChIKey of (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione?
The InChIKey is JWKGKWVATJJPBG-HCCDYVBPSA-N. The full InChI is InChI=1S/C16H16O3/c17-15-13-9-4-10(14(13)16(18)19-15)12-8-3-5-1-6(8)7(2-5)11(9)12/h5-10,13-14H,1-4H2/t5?,6?,7-,8+,9-,10-,13-,14+/m0/s1.
What are the key properties of (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione?
(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione has a molecular weight of 256.30 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione is sourced from PubChem (CID 125034505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).