(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione

C19H24O3 — CID 10017690

IUPAC(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione
SMILESC[C@@]12C(=CC(=O)[C@@H]3O[C@@H]31)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h9,11-13,16-17H,3-8H2,1-2H3/t11-,12-,13-,16-,17-,18-,19-/m0/s1
InChIKeyXQGJXULQWRIIBM-VGQYSFOPSA-N
MW300.40 g/mol
LogP3.07
Rot. Bonds

About (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione

(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione (PubChem CID 10017690) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione.

Molecular Properties

Compound Name(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione
PubChem CID10017690
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione
SMILESC[C@@]12C(=CC(=O)[C@@H]3O[C@@H]31)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h9,11-13,16-17H,3-8H2,1-2H3/t11-,12-,13-,16-,17-,18-,19-/m0/s1
InChIKeyXQGJXULQWRIIBM-VGQYSFOPSA-N
XLogP3.07
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione?
The IUPAC name of (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione (CID 10017690) is (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione.
What is the SMILES notation for (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione?
The canonical SMILES for (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione is C[C@@]12C(=CC(=O)[C@@H]3O[C@@H]31)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione?
The InChIKey is XQGJXULQWRIIBM-VGQYSFOPSA-N. The full InChI is InChI=1S/C19H24O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h9,11-13,16-17H,3-8H2,1-2H3/t11-,12-,13-,16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione?
(1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione has a molecular weight of 300.40 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,11R,12S,16S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,15-dione is sourced from PubChem (CID 10017690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).