(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one

C21H28O2 — CID 101366621

IUPAC(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one
SMILESC=CC[C@H]1CC(=O)C2(CCCCC2)[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C21H28O2/c1-2-9-18-16-19(22)21(14-7-4-8-15-21)20(23-18)13-12-17-10-5-3-6-11-17/h2-3,5-6,10-11,18,20H,1,4,7-9,12-16H2/t18-,20+/m0/s1
InChIKeyCWIJZBQGIUVOLX-AZUAARDMSA-N
MW312.45 g/mol
LogP4.87
Rot. Bonds5

About (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one

(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one (PubChem CID 101366621) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one
PubChem CID101366621
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one
SMILESC=CC[C@H]1CC(=O)C2(CCCCC2)[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C21H28O2/c1-2-9-18-16-19(22)21(14-7-4-8-15-21)20(23-18)13-12-17-10-5-3-6-11-17/h2-3,5-6,10-11,18,20H,1,4,7-9,12-16H2/t18-,20+/m0/s1
InChIKeyCWIJZBQGIUVOLX-AZUAARDMSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
(5s)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437440
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
2-Phenyloxan-4-one
CID 18976535
3-Phenyloxan-4-one
CID 58075264

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one?
The IUPAC name of (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one (CID 101366621) is (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one.
What is the SMILES notation for (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one?
The canonical SMILES for (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one is C=CC[C@H]1CC(=O)C2(CCCCC2)[C@@H](CCc2ccccc2)O1.
What is the InChIKey of (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one?
The InChIKey is CWIJZBQGIUVOLX-AZUAARDMSA-N. The full InChI is InChI=1S/C21H28O2/c1-2-9-18-16-19(22)21(14-7-4-8-15-21)20(23-18)13-12-17-10-5-3-6-11-17/h2-3,5-6,10-11,18,20H,1,4,7-9,12-16H2/t18-,20+/m0/s1.
What are the key properties of (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one?
(1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one has a molecular weight of 312.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(2-phenylethyl)-3-prop-2-enyl-2-oxaspiro[5.5]undecan-5-one is sourced from PubChem (CID 101366621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).