(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one

C21H26O4 — CID 18642792

IUPAC(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESCCC1C(=O)[C@]2(C)CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-3-16-19-17(18(23)11-12-21(19,2)20(16)24)10-9-14(22)13-25-15-7-5-4-6-8-15/h4-8,14,16-19,22-23H,3,11-13H2,1-2H3/t14-,16?,17+,18-,19-,21+/m0/s1
InChIKeyOGQZYTVRVAWTRI-ZFKHZAQDSA-N
MW342.44 g/mol
LogP2.43
Rot. Bonds4

About (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one

(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642792) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642792
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESCCC1C(=O)[C@]2(C)CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-3-16-19-17(18(23)11-12-21(19,2)20(16)24)10-9-14(22)13-25-15-7-5-4-6-8-15/h4-8,14,16-19,22-23H,3,11-13H2,1-2H3/t14-,16?,17+,18-,19-,21+/m0/s1
InChIKeyOGQZYTVRVAWTRI-ZFKHZAQDSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
CID 22150481
(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642918
(1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642783
(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
(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642721
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 57045004
(1'R,2'R,3'S,6'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6',8'-dimethylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929514
(1'R,2'R,3'S,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-ynyl]-6'-methoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 70403415
(2R)-1-phenoxybut-3-yn-2-ol
CID 11094952
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
CID 118599700
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
4-[(1R,2R,3R,6S)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57184590

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (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) is (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one is CCC1C(=O)[C@]2(C)CC[C@H](O)[C@@H](C#C[C@H](O)COc3ccccc3)[C@H]12.
What is the InChIKey of (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is OGQZYTVRVAWTRI-ZFKHZAQDSA-N. The full InChI is InChI=1S/C21H26O4/c1-3-16-19-17(18(23)11-12-21(19,2)20(16)24)10-9-14(22)13-25-15-7-5-4-6-8-15/h4-8,14,16-19,22-23H,3,11-13H2,1-2H3/t14-,16?,17+,18-,19-,21+/m0/s1.
What are the key properties of (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one?
(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 342.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).