(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one

C11H18O6 — CID 139072055

IUPAC(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCC1(C)OC[C@@](C)([C@@H]2OC(=O)[C@H](O)[C@]2(C)O)O1
InChIInChI=1S/C11H18O6/c1-9(2)15-5-10(3,17-9)8-11(4,14)6(12)7(13)16-8/h6,8,12,14H,5H2,1-4H3/t6-,8-,10-,11-/m0/s1
InChIKeyDCLDOHCNGNHDFP-SEZOGAINSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds1

About (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one

(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one (PubChem CID 139072055) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one
PubChem CID139072055
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCC1(C)OC[C@@](C)([C@@H]2OC(=O)[C@H](O)[C@]2(C)O)O1
InChIInChI=1S/C11H18O6/c1-9(2)15-5-10(3,17-9)8-11(4,14)6(12)7(13)16-8/h6,8,12,14H,5H2,1-4H3/t6-,8-,10-,11-/m0/s1
InChIKeyDCLDOHCNGNHDFP-SEZOGAINSA-N
XLogP-0.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
CID 10017667
Secosyrin 1
CID 11184852
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
Cinbotolide D
CID 169492344
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 102034932
(3aR,6S,6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10560744
5,6-O-Isopropylidene-L-gulono-1,4-lactone
CID 10867731
Methyl 3,4:5,6-di-O-isopropylidene-D-gluconate
CID 11098244
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The IUPAC name of (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one (CID 139072055) is (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one is CC1(C)OC[C@@](C)([C@@H]2OC(=O)[C@H](O)[C@]2(C)O)O1.
What is the InChIKey of (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
The InChIKey is DCLDOHCNGNHDFP-SEZOGAINSA-N. The full InChI is InChI=1S/C11H18O6/c1-9(2)15-5-10(3,17-9)8-11(4,14)6(12)7(13)16-8/h6,8,12,14H,5H2,1-4H3/t6-,8-,10-,11-/m0/s1.
What are the key properties of (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one?
(3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one has a molecular weight of 246.26 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one is sourced from PubChem (CID 139072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).