(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione

C19H23BrO2 — CID 10316623

IUPAC(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione
SMILESC[C@]12CC[C@@]34[C@@H](CCC5=CC(=O)CC[C@]53[C@H]4Br)[C@@H]1CCC2=O
InChIInChI=1S/C19H23BrO2/c1-17-8-9-19-14(13(17)4-5-15(17)22)3-2-11-10-12(21)6-7-18(11,19)16(19)20/h10,13-14,16H,2-9H2,1H3/t13-,14-,16+,17-,18+,19-/m0/s1
InChIKeyJVOCJSLBGMEGCU-PPVURNQTSA-N
MW363.30 g/mol
LogP4.21
Rot. Bonds

About (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione

(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione (PubChem CID 10316623) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione.

Molecular Properties

Compound Name(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione
PubChem CID10316623
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione
SMILESC[C@]12CC[C@@]34[C@@H](CCC5=CC(=O)CC[C@]53[C@H]4Br)[C@@H]1CCC2=O
InChIInChI=1S/C19H23BrO2/c1-17-8-9-19-14(13(17)4-5-15(17)22)3-2-11-10-12(21)6-7-18(11,19)16(19)20/h10,13-14,16H,2-9H2,1H3/t13-,14-,16+,17-,18+,19-/m0/s1
InChIKeyJVOCJSLBGMEGCU-PPVURNQTSA-N
XLogP4.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione?
The IUPAC name of (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione (CID 10316623) is (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione.
What is the SMILES notation for (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione?
The canonical SMILES for (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione is C[C@]12CC[C@@]34[C@@H](CCC5=CC(=O)CC[C@]53[C@H]4Br)[C@@H]1CCC2=O.
What is the InChIKey of (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione?
The InChIKey is JVOCJSLBGMEGCU-PPVURNQTSA-N. The full InChI is InChI=1S/C19H23BrO2/c1-17-8-9-19-14(13(17)4-5-15(17)22)3-2-11-10-12(21)6-7-18(11,19)16(19)20/h10,13-14,16H,2-9H2,1H3/t13-,14-,16+,17-,18+,19-/m0/s1.
What are the key properties of (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione?
(1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione has a molecular weight of 363.30 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,11S,12S,16S)-2-bromo-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-7-ene-6,15-dione is sourced from PubChem (CID 10316623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).