(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid

C15H20O9 — CID 170073091

IUPAC(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
SMILESC=CC[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-5-6-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)15(19)20/h5,10-14H,1,6H2,2-4H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyDGDNJWDYBRTPHS-BJJPWKGXSA-N
MW344.32 g/mol
LogP0.21
Rot. Bonds6

About (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid (PubChem CID 170073091) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
PubChem CID170073091
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
SMILESC=CC[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-5-6-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)15(19)20/h5,10-14H,1,6H2,2-4H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyDGDNJWDYBRTPHS-BJJPWKGXSA-N
XLogP0.21
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid with MolForge

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Related Compounds

[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 89224726
ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
CID 10498319
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid (CID 170073091) is (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid is C=CC[C@H]1O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid?
The InChIKey is DGDNJWDYBRTPHS-BJJPWKGXSA-N. The full InChI is InChI=1S/C15H20O9/c1-5-6-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)15(19)20/h5,10-14H,1,6H2,2-4H3,(H,19,20)/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid?
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid is sourced from PubChem (CID 170073091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).