(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

C17H20O4 — CID 11833065

IUPAC(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESCOc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1
InChIInChI=1S/C17H20O4/c1-16-9-3-4-10-17(16)20-13(14(21-17)15(16)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1
InChIKeyNTODXNAWQSMERV-XOSAIJSUSA-N
MW288.34 g/mol
LogP3.01
Rot. Bonds2

About (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (PubChem CID 11833065) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.

Molecular Properties

Compound Name(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
PubChem CID11833065
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESCOc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1
InChIInChI=1S/C17H20O4/c1-16-9-3-4-10-17(16)20-13(14(21-17)15(16)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1
InChIKeyNTODXNAWQSMERV-XOSAIJSUSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The IUPAC name of (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (CID 11833065) is (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.
What is the SMILES notation for (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The canonical SMILES for (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is COc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1.
What is the InChIKey of (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The InChIKey is NTODXNAWQSMERV-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H20O4/c1-16-9-3-4-10-17(16)20-13(14(21-17)15(16)18)11-5-7-12(19-2)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one has a molecular weight of 288.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is sourced from PubChem (CID 11833065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).