(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one

C18H22O2 — CID 162407076

IUPAC(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2CCC(c3ccccc3)[C@]23CC[C@@H](CO)[C@H]13
InChIInChI=1S/C18H22O2/c19-11-13-8-9-18-14(10-16(20)17(13)18)6-7-15(18)12-4-2-1-3-5-12/h1-5,13-15,17,19H,6-11H2/t13-,14+,15?,17+,18-/m0/s1
InChIKeyMBSWLJDZFWPPCS-UYEJNGMLSA-N
MW270.37 g/mol
LogP3.16
Rot. Bonds2

About (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 162407076) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one
PubChem CID162407076
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2CCC(c3ccccc3)[C@]23CC[C@@H](CO)[C@H]13
InChIInChI=1S/C18H22O2/c19-11-13-8-9-18-14(10-16(20)17(13)18)6-7-15(18)12-4-2-1-3-5-12/h1-5,13-15,17,19H,6-11H2/t13-,14+,15?,17+,18-/m0/s1
InChIKeyMBSWLJDZFWPPCS-UYEJNGMLSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,5S)-1-(hydroxymethyl)-3,8-dimethyl-4-phenylspiro[4.5]deca-3,6,8-trien-10-one
CID 134963211
rac-1-(2-(Hydroxymethyl)bicyclo[2.1.1]hexan-1-yl)-3-phenylpropan-1-one
CID 166607059
rac-1-(3-Phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylic acid
CID 166607061
(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 35025596
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11500958
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-3-methyl-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11507347
[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
CID 11515994
(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11609382
(2S,3R,3aS,4R,6S,6aS)-2-hexyl-4,6-bis(hydroxymethyl)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11667345
(2S,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2-pentyl-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11688522
(1R,3aS,5S,6aS)-1-benzyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276485

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one (CID 162407076) is (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2CCC(c3ccccc3)[C@]23CC[C@@H](CO)[C@H]13.
What is the InChIKey of (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is MBSWLJDZFWPPCS-UYEJNGMLSA-N. The full InChI is InChI=1S/C18H22O2/c19-11-13-8-9-18-14(10-16(20)17(13)18)6-7-15(18)12-4-2-1-3-5-12/h1-5,13-15,17,19H,6-11H2/t13-,14+,15?,17+,18-/m0/s1.
What are the key properties of (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 270.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 162407076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).