(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene

C13H16O3 — CID 177388115

IUPAC(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene
SMILESCC1=C[C@@H]2O[C@@H]3O[C@@H]4O[C@H]1[C@H]1[C@@H]4CC[C@@H]3[C@H]12
InChIInChI=1S/C13H16O3/c1-5-4-8-9-6-2-3-7-10(9)11(5)15-13(7)16-12(6)14-8/h4,6-13H,2-3H2,1H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1
InChIKeyNDOUSHUWYGPWME-ZZNREVMMSA-N
MW220.27 g/mol
LogP1.68
Rot. Bonds

About (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene

(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene (PubChem CID 177388115) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene.

Molecular Properties

Compound Name(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene
PubChem CID177388115
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene
SMILESCC1=C[C@@H]2O[C@@H]3O[C@@H]4O[C@H]1[C@H]1[C@@H]4CC[C@@H]3[C@H]12
InChIInChI=1S/C13H16O3/c1-5-4-8-9-6-2-3-7-10(9)11(5)15-13(7)16-12(6)14-8/h4,6-13H,2-3H2,1H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1
InChIKeyNDOUSHUWYGPWME-ZZNREVMMSA-N
XLogP1.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene?
The IUPAC name of (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene (CID 177388115) is (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene.
What is the SMILES notation for (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene?
The canonical SMILES for (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene is CC1=C[C@@H]2O[C@@H]3O[C@@H]4O[C@H]1[C@H]1[C@@H]4CC[C@@H]3[C@H]12.
What is the InChIKey of (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene?
The InChIKey is NDOUSHUWYGPWME-ZZNREVMMSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-4-8-9-6-2-3-7-10(9)11(5)15-13(7)16-12(6)14-8/h4,6-13H,2-3H2,1H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene?
(1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene has a molecular weight of 220.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,7R,8R,10S,12S)-13-methyl-9,11,15-trioxapentacyclo[6.6.1.02,7.03,12.04,10]pentadec-13-ene is sourced from PubChem (CID 177388115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).