(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

C18H20O3 — CID 11000576

IUPAC(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESC[C@]12CCCC[C@]13O[C@@H](/C=C/c1ccccc1)[C@@H](O3)C2=O
InChIInChI=1S/C18H20O3/c1-17-11-5-6-12-18(17)20-14(15(21-18)16(17)19)10-9-13-7-3-2-4-8-13/h2-4,7-10,14-15H,5-6,11-12H2,1H3/b10-9+/t14-,15+,17+,18+/m0/s1
InChIKeyGEPFMKZZCNDMAA-GLQGARRCSA-N
MW284.35 g/mol
LogP3.34
Rot. Bonds2

About (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (PubChem CID 11000576) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.

Molecular Properties

Compound Name(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
PubChem CID11000576
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESC[C@]12CCCC[C@]13O[C@@H](/C=C/c1ccccc1)[C@@H](O3)C2=O
InChIInChI=1S/C18H20O3/c1-17-11-5-6-12-18(17)20-14(15(21-18)16(17)19)10-9-13-7-3-2-4-8-13/h2-4,7-10,14-15H,5-6,11-12H2,1H3/b10-9+/t14-,15+,17+,18+/m0/s1
InChIKeyGEPFMKZZCNDMAA-GLQGARRCSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The IUPAC name of (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (CID 11000576) is (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.
What is the SMILES notation for (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The canonical SMILES for (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is C[C@]12CCCC[C@]13O[C@@H](/C=C/c1ccccc1)[C@@H](O3)C2=O.
What is the InChIKey of (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The InChIKey is GEPFMKZZCNDMAA-GLQGARRCSA-N. The full InChI is InChI=1S/C18H20O3/c1-17-11-5-6-12-18(17)20-14(15(21-18)16(17)19)10-9-13-7-3-2-4-8-13/h2-4,7-10,14-15H,5-6,11-12H2,1H3/b10-9+/t14-,15+,17+,18+/m0/s1.
What are the key properties of (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one has a molecular weight of 284.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is sourced from PubChem (CID 11000576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).