(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C15H24O5 — CID 10891381

IUPAC(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)OC[C@@H]([C@]23OC(=O)[C@H](CCO)[C@H]2CC3(C)C)O1
InChIInChI=1S/C15H24O5/c1-13(2)7-10-9(5-6-16)12(17)20-15(10,13)11-8-18-14(3,4)19-11/h9-11,16H,5-8H2,1-4H3/t9-,10-,11+,15-/m1/s1
InChIKeyAKJZEULIKBUNMV-YYHMBLRTSA-N
MW284.35 g/mol
LogP1.48
Rot. Bonds3

About (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 10891381) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID10891381
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)OC[C@@H]([C@]23OC(=O)[C@H](CCO)[C@H]2CC3(C)C)O1
InChIInChI=1S/C15H24O5/c1-13(2)7-10-9(5-6-16)12(17)20-15(10,13)11-8-18-14(3,4)19-11/h9-11,16H,5-8H2,1-4H3/t9-,10-,11+,15-/m1/s1
InChIKeyAKJZEULIKBUNMV-YYHMBLRTSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one with MolForge

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Related Compounds

Cinbotolide D
CID 169492344
(1R,4S,5S)-4-[(1S,2S)-1,2-dihydroxy-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 135033247
ethyl 2-[(1S,5S,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830982
ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830983
ethyl 2-[(1S,5S,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830984
(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one
CID 135041029
3-[5-(1,3-Dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
CID 12791185
ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 22806638
(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one
CID 57175700
4-(1-Hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 89150759
3-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoic acid
CID 91128443
(4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylic acid
CID 155408606

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 10891381) is (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is CC1(C)OC[C@@H]([C@]23OC(=O)[C@H](CCO)[C@H]2CC3(C)C)O1.
What is the InChIKey of (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is AKJZEULIKBUNMV-YYHMBLRTSA-N. The full InChI is InChI=1S/C15H24O5/c1-13(2)7-10-9(5-6-16)12(17)20-15(10,13)11-8-18-14(3,4)19-11/h9-11,16H,5-8H2,1-4H3/t9-,10-,11+,15-/m1/s1.
What are the key properties of (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 284.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 10891381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).