[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate

C29H30O4 — CID 174183235

IUPAC[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H]2C3CC(c4ccccc43)[C@@H]2OC(O)c2cccc(C)c2C)c1C
InChIInChI=1S/C29H30O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-28,30H,15H2,1-4H3/t24?,25?,26-,27+,28?/m0/s1
InChIKeyNCOMELXMHWVDIW-NBFFJQNASA-N
MW442.56 g/mol
LogP5.81
Rot. Bonds5

About [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate

[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate (PubChem CID 174183235) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
PubChem CID174183235
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H]2C3CC(c4ccccc43)[C@@H]2OC(O)c2cccc(C)c2C)c1C
InChIInChI=1S/C29H30O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-28,30H,15H2,1-4H3/t24?,25?,26-,27+,28?/m0/s1
InChIKeyNCOMELXMHWVDIW-NBFFJQNASA-N
XLogP5.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
CID 166987609
[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
CID 170936738
[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
fluoro 2,3-dimethylbenzoate
CID 174427719
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
trimethylsilyl 2,3-dimethylbenzoate
CID 91714654
aminomethyl 2,3-dimethylbenzoate
CID 66871801
2,3-dimethylbenzoyl iodide
CID 87941796
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
(4R,7S)-2,9-bis(2,3-dimethylphenyl)-3,4,7,8-tetrahydroxydecane-5,6-dione
CID 54403518

Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The IUPAC name of [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate (CID 174183235) is [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The canonical SMILES for [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)O[C@@H]2C3CC(c4ccccc43)[C@@H]2OC(O)c2cccc(C)c2C)c1C.
What is the InChIKey of [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
The InChIKey is NCOMELXMHWVDIW-NBFFJQNASA-N. The full InChI is InChI=1S/C29H30O4/c1-16-9-7-13-20(18(16)3)28(30)32-26-24-15-25(23-12-6-5-11-22(23)24)27(26)33-29(31)21-14-8-10-17(2)19(21)4/h5-14,24-28,30H,15H2,1-4H3/t24?,25?,26-,27+,28?/m0/s1.
What are the key properties of [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate?
[(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate has a molecular weight of 442.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S)-10-[(2,3-dimethylphenyl)-hydroxymethoxy]-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 174183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).