(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one

C15H24O5 — CID 11161899

IUPAC(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
SMILESC[C@@H]1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12
InChIInChI=1S/C15H24O5/c1-9-7-12(16)18-10-5-6-15(4,20-13(9)10)11-8-17-14(2,3)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13-,15+/m1/s1
InChIKeyNAOBHPBXDMYVDO-QEECANNPSA-N
MW284.35 g/mol
LogP2.03
Rot. Bonds1

About (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one

(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one (PubChem CID 11161899) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
PubChem CID11161899
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
SMILESC[C@@H]1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12
InChIInChI=1S/C15H24O5/c1-9-7-12(16)18-10-5-6-15(4,20-13(9)10)11-8-17-14(2,3)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13-,15+/m1/s1
InChIKeyNAOBHPBXDMYVDO-QEECANNPSA-N
XLogP2.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one with MolForge

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Related Compounds

(1R,2R,5R,6S,9S,10S)-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione
CID 162923937
methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
(4r,6r)-6-{[(7r)-5,5-Dimethyl-4,6-dioxaspiro-[2.5]octan-7-yl]methyl}-4-methyltetrahydro-2h-pyran-2-one
CID 129759192
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
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
(4aS,8aR)-4a-methyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 134989504
[(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The IUPAC name of (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one (CID 11161899) is (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one.
What is the SMILES notation for (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The canonical SMILES for (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one is C[C@@H]1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12.
What is the InChIKey of (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The InChIKey is NAOBHPBXDMYVDO-QEECANNPSA-N. The full InChI is InChI=1S/C15H24O5/c1-9-7-12(16)18-10-5-6-15(4,20-13(9)10)11-8-17-14(2,3)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13-,15+/m1/s1.
What are the key properties of (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
(4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one has a molecular weight of 284.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 11161899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).