(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one

C19H26O4 — CID 18642721

IUPAC(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)COc3ccccc3)[C@H]1CC2=O
InChIInChI=1S/C19H26O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,7-12H2,1H3/t13-,15-,16-,17-,19+/m1/s1
InChIKeySPHNMHYDIDNSJT-PMTZBRRQSA-N
MW318.41 g/mol
LogP2.57
Rot. Bonds6

About (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one

(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642721) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642721
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)COc3ccccc3)[C@H]1CC2=O
InChIInChI=1S/C19H26O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,7-12H2,1H3/t13-,15-,16-,17-,19+/m1/s1
InChIKeySPHNMHYDIDNSJT-PMTZBRRQSA-N
XLogP2.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(1R,2R,3R,6S)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57184590
4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57201925
(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642719
3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
CID 22150481
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 57045004
6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid
CID 70425549
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3S)-3-hydroxy-4-phenoxybutyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622773
(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642792
1-phenoxyheptan-2-ol
CID 12731443
(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 18642867
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one (CID 18642721) is (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one is C[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)COc3ccccc3)[C@H]1CC2=O.
What is the InChIKey of (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is SPHNMHYDIDNSJT-PMTZBRRQSA-N. The full InChI is InChI=1S/C19H26O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-6,13,15-17,20-21H,7-12H2,1H3/t13-,15-,16-,17-,19+/m1/s1.
What are the key properties of (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one?
(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 318.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).