(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione

C20H26O3 — CID 162652458

IUPAC(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@@H]4C5=C(CC[C@]43C)C(=O)OC5)(CC1=O)C2
InChIInChI=1S/C20H26O3/c1-18-6-5-15-19(2)7-3-12-13(10-23-17(12)22)14(19)4-8-20(15,11-18)9-16(18)21/h14-15H,3-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyQJRQFNFXVIWLNC-OPTDIUSFSA-N
MW314.43 g/mol
LogP3.82
Rot. Bonds

About (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione

(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione (PubChem CID 162652458) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione.

Molecular Properties

Compound Name(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione
PubChem CID162652458
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@@H]4C5=C(CC[C@]43C)C(=O)OC5)(CC1=O)C2
InChIInChI=1S/C20H26O3/c1-18-6-5-15-19(2)7-3-12-13(10-23-17(12)22)14(19)4-8-20(15,11-18)9-16(18)21/h14-15H,3-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyQJRQFNFXVIWLNC-OPTDIUSFSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione?
The IUPAC name of (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione (CID 162652458) is (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione.
What is the SMILES notation for (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione?
The canonical SMILES for (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione is C[C@@]12CC[C@@H]3[C@@](CC[C@@H]4C5=C(CC[C@]43C)C(=O)OC5)(CC1=O)C2.
What is the InChIKey of (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione?
The InChIKey is QJRQFNFXVIWLNC-OPTDIUSFSA-N. The full InChI is InChI=1S/C20H26O3/c1-18-6-5-15-19(2)7-3-12-13(10-23-17(12)22)14(19)4-8-20(15,11-18)9-16(18)21/h14-15H,3-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione?
(1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione has a molecular weight of 314.43 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12S,13R,16S)-12,16-dimethyl-7-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5(9)-ene-8,17-dione is sourced from PubChem (CID 162652458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).