(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol

C20H28O3 — CID 10615361

IUPAC(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol
SMILESC=CC[C@@]1(O)C[C@@H](COCc2ccccc2)C[C@@]2(CCCO2)C1
InChIInChI=1S/C20H28O3/c1-2-9-19(21)12-18(13-20(16-19)10-6-11-23-20)15-22-14-17-7-4-3-5-8-17/h2-5,7-8,18,21H,1,6,9-16H2/t18-,19-,20+/m1/s1
InChIKeyADUHOHYAECDKPY-AQNXPRMDSA-N
MW316.44 g/mol
LogP3.86
Rot. Bonds6

About (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol

(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol (PubChem CID 10615361) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol
PubChem CID10615361
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol
SMILESC=CC[C@@]1(O)C[C@@H](COCc2ccccc2)C[C@@]2(CCCO2)C1
InChIInChI=1S/C20H28O3/c1-2-9-19(21)12-18(13-20(16-19)10-6-11-23-20)15-22-14-17-7-4-3-5-8-17/h2-5,7-8,18,21H,1,6,9-16H2/t18-,19-,20+/m1/s1
InChIKeyADUHOHYAECDKPY-AQNXPRMDSA-N
XLogP3.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol
CID 99772665
2-(phenylmethoxymethyl)-5-oxa-8-azaspiro[3.5]nonane
CID 155893606
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
CID 118601136
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
3-(phenylmethoxymethyl)-1-(1-phenylmethoxypropa-1,2-dienyl)cyclobutan-1-ol
CID 102184317
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
[(7R,8R)-7-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 25130205
2-(phenylmethoxymethyl)-1-oxa-4-azaspiro[5.5]undecane
CID 65103450
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 111540560
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277

Frequently Asked Questions

What is the IUPAC name of (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol?
The IUPAC name of (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol (CID 10615361) is (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol.
What is the SMILES notation for (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol?
The canonical SMILES for (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol is C=CC[C@@]1(O)C[C@@H](COCc2ccccc2)C[C@@]2(CCCO2)C1.
What is the InChIKey of (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol?
The InChIKey is ADUHOHYAECDKPY-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-9-19(21)12-18(13-20(16-19)10-6-11-23-20)15-22-14-17-7-4-3-5-8-17/h2-5,7-8,18,21H,1,6,9-16H2/t18-,19-,20+/m1/s1.
What are the key properties of (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol?
(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol has a molecular weight of 316.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol is sourced from PubChem (CID 10615361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).