[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol

C16H20O5 — CID 102348374

IUPAC[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol
SMILESOC[C@H]1O[C@@]2(CCCCO2)[C@@]2(c3ccccc3)OC[C@@H]1O2
InChIInChI=1S/C16H20O5/c17-10-13-14-11-19-16(21-14,12-6-2-1-3-7-12)15(20-13)8-4-5-9-18-15/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14+,15+,16+/m1/s1
InChIKeyKAYRHUZNFPUFEU-UGUYLWEFSA-N
MW292.33 g/mol
LogP1.54
Rot. Bonds2

About [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol

[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol (PubChem CID 102348374) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol
PubChem CID102348374
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol
SMILESOC[C@H]1O[C@@]2(CCCCO2)[C@@]2(c3ccccc3)OC[C@@H]1O2
InChIInChI=1S/C16H20O5/c17-10-13-14-11-19-16(21-14,12-6-2-1-3-7-12)15(20-13)8-4-5-9-18-15/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14+,15+,16+/m1/s1
InChIKeyKAYRHUZNFPUFEU-UGUYLWEFSA-N
XLogP1.54
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol with MolForge

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Related Compounds

3-(2-phenyloxan-2-yl)propan-1-ol
CID 66685490
(7R,14S)-14,15-diethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 59070553
(6S)-8,8-diphenyl-1,7-dioxaspiro[5.6]dodecane
CID 102454041
4-(6-phenyl-1,4-dioxaspiro[4.5]decan-6-yl)butanoic acid
CID 66692629
[3-(2-aminophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 123409924
(2-phenyloxan-2-yl)silane
CID 123975784
2,2-dimethyl-N-[2-(1-phenylcyclohexyl)ethyl]oxan-4-amine
CID 42654800
1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
CID 12012987
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 118379052
[(2R,3R)-2-benzyl-1-oxaspiro[4.4]nonan-3-yl]methanol
CID 174021702
(6R,7R,15R)-15-[(R)-hydroxy(phenyl)methyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10712713

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol?
The IUPAC name of [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol (CID 102348374) is [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol.
What is the SMILES notation for [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol?
The canonical SMILES for [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol is OC[C@H]1O[C@@]2(CCCCO2)[C@@]2(c3ccccc3)OC[C@@H]1O2.
What is the InChIKey of [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol?
The InChIKey is KAYRHUZNFPUFEU-UGUYLWEFSA-N. The full InChI is InChI=1S/C16H20O5/c17-10-13-14-11-19-16(21-14,12-6-2-1-3-7-12)15(20-13)8-4-5-9-18-15/h1-3,6-7,13-14,17H,4-5,8-11H2/t13-,14+,15+,16+/m1/s1.
What are the key properties of [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol?
[(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol has a molecular weight of 292.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S)-5-phenylspiro[3,6,8-trioxabicyclo[3.2.1]octane-4,2'-oxane]-2-yl]methanol is sourced from PubChem (CID 102348374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).