(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

C19H32O6 — CID 10937193

IUPAC(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESC[C@@H]([C@H](C)[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@@H]2[C@@H]1OC(=O)C[C@H]2C
InChIInChI=1S/C19H32O6/c1-10-8-14(20)22-17-15(10)24-19(6,7)25-16(17)12(3)11(2)13-9-21-18(4,5)23-13/h10-13,15-17H,8-9H2,1-7H3/t10-,11+,12+,13-,15+,16-,17+/m1/s1
InChIKeyWMESNFQAIKMLAB-FXUFVKKUSA-N
MW356.46 g/mol
LogP2.88
Rot. Bonds3

About (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one

(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (PubChem CID 10937193) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
PubChem CID10937193
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
SMILESC[C@@H]([C@H](C)[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@@H]2[C@@H]1OC(=O)C[C@H]2C
InChIInChI=1S/C19H32O6/c1-10-8-14(20)22-17-15(10)24-19(6,7)25-16(17)12(3)11(2)13-9-21-18(4,5)23-13/h10-13,15-17H,8-9H2,1-7H3/t10-,11+,12+,13-,15+,16-,17+/m1/s1
InChIKeyWMESNFQAIKMLAB-FXUFVKKUSA-N
XLogP2.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one with MolForge

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Related Compounds

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CID 101498266
6-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-one
CID 134974004
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
(4a'S,6a'r,10a'r,10b'r)-octahydro-1'h-spiro[[1,3]dioxolane-2,2'-pyrano[2,3-c]chromen]-5'(3'h)-one
CID 138756967
(1r,2r)-2-((r)-8-Oxo-1,4,7-trioxaspiro[4.5]decan-9-yl)-cyclohexyl acetate
CID 138757017
[6-[[5-(2-Oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 85048743
(2S,3S,4S,5S)-2-{[2-deoxy-2-(2-oxobutyl)-3,4-di-O-propanoyl-6-O-(2,3,4,6-tetra-O-propanoyl-I+/--D-galactopyranosyl)-I+/--D-glucopyranosyl]oxy}oxolane-2,3,4,5-tetrayl tetrapropanoate
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ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954315
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 58078445
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153217

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one (CID 10937193) is (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is C[C@@H]([C@H](C)[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)O[C@@H]2[C@@H]1OC(=O)C[C@H]2C.
What is the InChIKey of (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
The InChIKey is WMESNFQAIKMLAB-FXUFVKKUSA-N. The full InChI is InChI=1S/C19H32O6/c1-10-8-14(20)22-17-15(10)24-19(6,7)25-16(17)12(3)11(2)13-9-21-18(4,5)23-13/h10-13,15-17H,8-9H2,1-7H3/t10-,11+,12+,13-,15+,16-,17+/m1/s1.
What are the key properties of (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one?
(4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one has a molecular weight of 356.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8R,8aS)-4-[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-2,2,8-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 10937193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).