(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one

C18H22O3 — CID 146167845

IUPAC(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC1=CC(=O)[C@]2(CCOCc3ccccc3)[C@H](O)CC[C@H]12
InChIInChI=1S/C18H22O3/c1-13-11-17(20)18(15(13)7-8-16(18)19)9-10-21-12-14-5-3-2-4-6-14/h2-6,11,15-16,19H,7-10,12H2,1H3/t15-,16-,18+/m1/s1
InChIKeyKDHIIZZWGBASHC-NUJGCVRESA-N
MW286.37 g/mol
LogP2.88
Rot. Bonds5

About (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one

(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 146167845) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID146167845
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC1=CC(=O)[C@]2(CCOCc3ccccc3)[C@H](O)CC[C@H]12
InChIInChI=1S/C18H22O3/c1-13-11-17(20)18(15(13)7-8-16(18)19)9-10-21-12-14-5-3-2-4-6-14/h2-6,11,15-16,19H,7-10,12H2,1H3/t15-,16-,18+/m1/s1
InChIKeyKDHIIZZWGBASHC-NUJGCVRESA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67769105
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
acetic acid;butoxymethylbenzene
CID 139463153
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one (CID 146167845) is (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one is CC1=CC(=O)[C@]2(CCOCc3ccccc3)[C@H](O)CC[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is KDHIIZZWGBASHC-NUJGCVRESA-N. The full InChI is InChI=1S/C18H22O3/c1-13-11-17(20)18(15(13)7-8-16(18)19)9-10-21-12-14-5-3-2-4-6-14/h2-6,11,15-16,19H,7-10,12H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one?
(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 286.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 146167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).