(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

C17H22O3 — CID 11507347

IUPAC(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
SMILESC[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H22O3/c1-10-14-12(8-18)7-13(9-19)16(14)17(20)15(10)11-5-3-2-4-6-11/h2-6,10,12-16,18-19H,7-9H2,1H3/t10-,12+,13-,14+,15-,16-/m1/s1
InChIKeyOJYLWIWTFHSFRD-IOIVRQTOSA-N
MW274.36 g/mol
LogP1.84
Rot. Bonds3

About (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

(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 (PubChem CID 11507347) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11507347
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(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
SMILESC[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H22O3/c1-10-14-12(8-18)7-13(9-19)16(14)17(20)15(10)11-5-3-2-4-6-11/h2-6,10,12-16,18-19H,7-9H2,1H3/t10-,12+,13-,14+,15-,16-/m1/s1
InChIKeyOJYLWIWTFHSFRD-IOIVRQTOSA-N
XLogP1.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3s,4s)-3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentanone
CID 11481188
1-(2,3-dihydro-1H-inden-1-yl)-3-hydroxy-2-methylpropan-1-one
CID 10845866
3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 11401521
(+)-trans-3-Hydroxymethyl-4-(3-fluorophenyl)cyclopentanone
CID 69557998
2-(3-Fluorophenyl)-3-(hydroxymethyl)cyclopentan-1-one
CID 70110261
2-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 141225014
(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
CID 143160779
2-Fluoro-4-(hydroxymethyl)-2-phenylcyclopentan-1-one
CID 175264428
1-(2,3-dihydro-1H-inden-1-yl)-2-(hydroxymethyl)butan-1-one
CID 85817350
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one
CID 102513355
(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one
CID 102574391

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2[C@H](CO)C[C@H](CO)[C@H]2C(=O)[C@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is OJYLWIWTFHSFRD-IOIVRQTOSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-14-12(8-18)7-13(9-19)16(14)17(20)15(10)11-5-3-2-4-6-11/h2-6,10,12-16,18-19H,7-9H2,1H3/t10-,12+,13-,14+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 274.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11507347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).