(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one

C19H30O9 — CID 101476921

IUPAC(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(=O)CC[C@H]1[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]1(C)C(=O)O2
InChIInChI=1S/C19H30O9/c1-9(21)4-5-12-18(2)6-10(7-19(12,3)28-17(18)25)26-16-15(24)14(23)13(22)11(8-20)27-16/h10-16,20,22-24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m0/s1
InChIKeyBCGJKZWZEWXKHQ-QFQXQZQLSA-N
MW402.44 g/mol
LogP-0.73
Rot. Bonds6

About (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one

(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 101476921) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID101476921
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(=O)CC[C@H]1[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]1(C)C(=O)O2
InChIInChI=1S/C19H30O9/c1-9(21)4-5-12-18(2)6-10(7-19(12,3)28-17(18)25)26-16-15(24)14(23)13(22)11(8-20)27-16/h10-16,20,22-24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m0/s1
InChIKeyBCGJKZWZEWXKHQ-QFQXQZQLSA-N
XLogP-0.73
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one
CID 162942899
4-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
CID 162900876
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 162987644
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
CID 22524433

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one (CID 101476921) is (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one is CC(=O)CC[C@H]1[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]1(C)C(=O)O2.
What is the InChIKey of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is BCGJKZWZEWXKHQ-QFQXQZQLSA-N. The full InChI is InChI=1S/C19H30O9/c1-9(21)4-5-12-18(2)6-10(7-19(12,3)28-17(18)25)26-16-15(24)14(23)13(22)11(8-20)27-16/h10-16,20,22-24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m0/s1.
What are the key properties of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 402.44 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 101476921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).