3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one

C18H32O12 — CID 139990910

IUPAC3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O12/c1-7(2)11(8(3)22)18(16(27)14(25)12(23)9(4-19)29-18)30-17(6-21)15(26)13(24)10(5-20)28-17/h7,9-16,19-21,23-27H,4-6H2,1-3H3/t9-,10-,11?,12-,13-,14+,15+,16-,17?,18+/m1/s1
InChIKeyRNWMXXSUVQJTIB-FRZIBTSJSA-N
MW440.44 g/mol
LogP-4.16
Rot. Bonds8

About 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one

3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one (PubChem CID 139990910) has the molecular formula C18H32O12 and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one
PubChem CID139990910
Molecular FormulaC18H32O12
Molecular Weight440.44 g/mol
Exact Mass440.19
IUPAC Name3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O12/c1-7(2)11(8(3)22)18(16(27)14(25)12(23)9(4-19)29-18)30-17(6-21)15(26)13(24)10(5-20)28-17/h7,9-16,19-21,23-27H,4-6H2,1-3H3/t9-,10-,11?,12-,13-,14+,15+,16-,17?,18+/m1/s1
InChIKeyRNWMXXSUVQJTIB-FRZIBTSJSA-N
XLogP-4.16
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.44
LogP ≤ 5-4.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one with MolForge

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Related Compounds

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CID 122746
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CID 78387808
2,5-Anhydro-5-(hydroxymethyl)-6-O-tetradecanoylundec-6-ulopyranose
CID 161558
2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
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CID 163395
Antibiotic X 14873H
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Antibiotic X 14873A
CID 174677
Antibiotic X 14889A
CID 13491355

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one (CID 139990910) is 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one is CC(=O)C(C(C)C)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one?
The InChIKey is RNWMXXSUVQJTIB-FRZIBTSJSA-N. The full InChI is InChI=1S/C18H32O12/c1-7(2)11(8(3)22)18(16(27)14(25)12(23)9(4-19)29-18)30-17(6-21)15(26)13(24)10(5-20)28-17/h7,9-16,19-21,23-27H,4-6H2,1-3H3/t9-,10-,11?,12-,13-,14+,15+,16-,17?,18+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one?
3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one has a molecular weight of 440.44 g/mol, XLogP of -4.16, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methylpentan-2-one is sourced from PubChem (CID 139990910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).