(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C17H16O2 — CID 10444926

IUPAC(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@H]2[C@H]3C=C[C@H]([C@@H]3OCc3ccccc3)[C@@H]12
InChIInChI=1S/C17H16O2/c18-15-9-8-12-13-6-7-14(16(12)15)17(13)19-10-11-4-2-1-3-5-11/h1-9,12-14,16-17H,10H2/t12-,13+,14-,16-,17+/m0/s1
InChIKeyUSATTYXTLQFTMU-SSRUIJIPSA-N
MW252.31 g/mol
LogP2.76
Rot. Bonds3

About (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 10444926) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID10444926
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@H]2[C@H]3C=C[C@H]([C@@H]3OCc3ccccc3)[C@@H]12
InChIInChI=1S/C17H16O2/c18-15-9-8-12-13-6-7-14(16(12)15)17(13)19-10-11-4-2-1-3-5-11/h1-9,12-14,16-17H,10H2/t12-,13+,14-,16-,17+/m0/s1
InChIKeyUSATTYXTLQFTMU-SSRUIJIPSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
6-phenylmethoxytricyclo[3.2.1.02,7]octane-3,4-dione
CID 134872718
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,4S,7S,8S)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]oct-5-en-2-one
CID 71376206
(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 71484239
(1R,2S,4R,5R)-1,5-dibenzyl-4-phenyl-2-phenylmethoxybicyclo[3.2.0]heptan-6-one
CID 122377578
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 10444926) is (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C=C[C@H]2[C@H]3C=C[C@H]([C@@H]3OCc3ccccc3)[C@@H]12.
What is the InChIKey of (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is USATTYXTLQFTMU-SSRUIJIPSA-N. The full InChI is InChI=1S/C17H16O2/c18-15-9-8-12-13-6-7-14(16(12)15)17(13)19-10-11-4-2-1-3-5-11/h1-9,12-14,16-17H,10H2/t12-,13+,14-,16-,17+/m0/s1.
What are the key properties of (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 252.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,10R)-10-phenylmethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 10444926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).