2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid

C18H32O9 — CID 102443435

IUPAC2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
SMILESCC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H](CC(=O)O)O1
InChIInChI=1S/C18H32O9/c1-4-9(19)5-10-6-12(18(2,3)13(26-10)7-14(21)22)27-17-16(24)15(23)11(20)8-25-17/h9-13,15-17,19-20,23-24H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11-,12+,13+,15+,16-,17+/m1/s1
InChIKeyYSEOLTAATKMUCF-VTTLFLFASA-N
MW392.45 g/mol
LogP-0.37
Rot. Bonds7

About 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid

2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid (PubChem CID 102443435) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
PubChem CID102443435
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
SMILESCC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H](CC(=O)O)O1
InChIInChI=1S/C18H32O9/c1-4-9(19)5-10-6-12(18(2,3)13(26-10)7-14(21)22)27-17-16(24)15(23)11(20)8-25-17/h9-13,15-17,19-20,23-24H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11-,12+,13+,15+,16-,17+/m1/s1
InChIKeyYSEOLTAATKMUCF-VTTLFLFASA-N
XLogP-0.37
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2R,4S,6S)-4-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-ol
CID 54753822
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
(E,6R)-6-[(1S,3S,6S,8R,11S,12S,13S,15R,16R,17R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
CID 163060144
(2R,3R,4S,5R)-2-pentan-3-yloxyoxane-3,4,5-triol
CID 70508112
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608192
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(2E,6E,10E,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
CID 46938944
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 57385067
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
2-ethoxyoxane-3,4,5-triol
CID 22495206
6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
CID 78155990

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid (CID 102443435) is 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid is CC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The InChIKey is YSEOLTAATKMUCF-VTTLFLFASA-N. The full InChI is InChI=1S/C18H32O9/c1-4-9(19)5-10-6-12(18(2,3)13(26-10)7-14(21)22)27-17-16(24)15(23)11(20)8-25-17/h9-13,15-17,19-20,23-24H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11-,12+,13+,15+,16-,17+/m1/s1.
What are the key properties of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid has a molecular weight of 392.45 g/mol, XLogP of -0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid is sourced from PubChem (CID 102443435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).