(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C20H28O3 — CID 22858624

IUPAC(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2C[C@H](CCCCCOCc3ccccc3)[C@H](O)[C@@H]2C1
InChIInChI=1S/C20H28O3/c21-18-12-17-11-16(20(22)19(17)13-18)9-5-2-6-10-23-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,19-20,22H,2,5-6,9-14H2/t16-,17-,19+,20-/m0/s1
InChIKeyUPGHKKLKQISIEW-XEYPJELSSA-N
MW316.44 g/mol
LogP3.74
Rot. Bonds8

About (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 22858624) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID22858624
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@@H]2C[C@H](CCCCCOCc3ccccc3)[C@H](O)[C@@H]2C1
InChIInChI=1S/C20H28O3/c21-18-12-17-11-16(20(22)19(17)13-18)9-5-2-6-10-23-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,19-20,22H,2,5-6,9-14H2/t16-,17-,19+,20-/m0/s1
InChIKeyUPGHKKLKQISIEW-XEYPJELSSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 123315734
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828466
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67174968
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(5R)-3-oxo-5-(4-phenylmethoxybutyl)morpholine-4-carboxylic acid
CID 68631273
(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67769105
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
(4R)-4-(2-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 132584785
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 22858624) is (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@@H]2C[C@H](CCCCCOCc3ccccc3)[C@H](O)[C@@H]2C1.
What is the InChIKey of (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is UPGHKKLKQISIEW-XEYPJELSSA-N. The full InChI is InChI=1S/C20H28O3/c21-18-12-17-11-16(20(22)19(17)13-18)9-5-2-6-10-23-14-15-7-3-1-4-8-15/h1,3-4,7-8,16-17,19-20,22H,2,5-6,9-14H2/t16-,17-,19+,20-/m0/s1.
What are the key properties of (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 22858624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).