(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

C20H28O3 — CID 67769105

IUPAC(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESO=C1C[C@@H]2CC[C@@H](O)[C@]2(CCCCCOCc2ccccc2)C1
InChIInChI=1S/C20H28O3/c21-18-13-17-9-10-19(22)20(17,14-18)11-5-2-6-12-23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,19,22H,2,5-6,9-15H2/t17-,19+,20+/m0/s1
InChIKeyPZNIIIKEASGNMV-DFQSSKMNSA-N
MW316.44 g/mol
LogP3.88
Rot. Bonds8

About (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 67769105) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID67769105
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESO=C1C[C@@H]2CC[C@@H](O)[C@]2(CCCCCOCc2ccccc2)C1
InChIInChI=1S/C20H28O3/c21-18-13-17-9-10-19(22)20(17,14-18)11-5-2-6-12-23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,19,22H,2,5-6,9-15H2/t17-,19+,20+/m0/s1
InChIKeyPZNIIIKEASGNMV-DFQSSKMNSA-N
XLogP3.88
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 ≤ 53.88
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

(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
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CID 135358353
(3aR,4S,5S,6aS)-4-hydroxy-5-(5-phenylmethoxypentyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22858624
(3aR,6R,6aS)-6-hydroxy-3-methyl-6a-(2-phenylmethoxyethyl)-3a,4,5,6-tetrahydropentalen-1-one
CID 146167845
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
2-hydroxy-2-oxo-5-(8-phenylmethoxyoctyl)-1,3,2λ5-dioxaphosphinan-5-amine
CID 11545206
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 67769105) is (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is O=C1C[C@@H]2CC[C@@H](O)[C@]2(CCCCCOCc2ccccc2)C1.
What is the InChIKey of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is PZNIIIKEASGNMV-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H28O3/c21-18-13-17-9-10-19(22)20(17,14-18)11-5-2-6-12-23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,19,22H,2,5-6,9-15H2/t17-,19+,20+/m0/s1.
What are the key properties of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 67769105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).