(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid

C9H16O7 — CID 91347446

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
SMILESC=CC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-3-9(16,8(14)15)7(13)6(12)5(11)4-10/h2,5-7,10-13,16H,1,3-4H2,(H,14,15)/t5-,6-,7+,9-/m1/s1
InChIKeyGLFFRFBMTOHNBL-JAGXHNFQSA-N
MW236.22 g/mol
LogP-2.55
Rot. Bonds7

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid (PubChem CID 91347446) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
PubChem CID91347446
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
SMILESC=CC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-3-9(16,8(14)15)7(13)6(12)5(11)4-10/h2,5-7,10-13,16H,1,3-4H2,(H,14,15)/t5-,6-,7+,9-/m1/s1
InChIKeyGLFFRFBMTOHNBL-JAGXHNFQSA-N
XLogP-2.55
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Triallyl-glucose
CID 145797543
1,2,3,5-Tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid
CID 19893220
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
CID 22801962
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]dec-9-enal
CID 22851144
methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
CID 54096678
(3S)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-3-[(E)-3-hydroxyprop-2-enyl]oxolane-2,4-dione
CID 57661414
(2R,3S)-2,3-dihydroxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enal
CID 88334929
(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid
CID 91013418
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid
CID 121303625
5-(1,2-Dihydroxyethyl)-3-ethyl-5-hydroxyoct-7-enoic acid
CID 122619509
2-(1,4,5,5,6,6-Hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid
CID 141429477
Methyl 2,3-dihydroxy-2-prop-2-enyl-3-(1,2,3-trihydroxypropyl)hex-5-enoate
CID 145797871

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid (CID 91347446) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid is C=CC[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid?
The InChIKey is GLFFRFBMTOHNBL-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H16O7/c1-2-3-9(16,8(14)15)7(13)6(12)5(11)4-10/h2,5-7,10-13,16H,1,3-4H2,(H,14,15)/t5-,6-,7+,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid has a molecular weight of 236.22 g/mol, XLogP of -2.55, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 91347446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).