(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid

C12H22O9 — CID 91013418

IUPAC(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid
SMILESC=CC[C@](O)(C(=O)O)[C@H](O)[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O9/c1-2-3-12(21,11(19)20)10(18)7(15)4-6(14)9(17)8(16)5-13/h2,6-10,13-18,21H,1,3-5H2,(H,19,20)/t6-,7+,8-,9-,10-,12-/m1/s1
InChIKeyMEKYEPIGKITPBU-BVTIPKRDSA-N
MW310.30 g/mol
LogP-3.43
Rot. Bonds10

About (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid

(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid (PubChem CID 91013418) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid.

Molecular Properties

Compound Name(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid
PubChem CID91013418
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid
SMILESC=CC[C@](O)(C(=O)O)[C@H](O)[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O9/c1-2-3-12(21,11(19)20)10(18)7(15)4-6(14)9(17)8(16)5-13/h2,6-10,13-18,21H,1,3-5H2,(H,19,20)/t6-,7+,8-,9-,10-,12-/m1/s1
InChIKeyMEKYEPIGKITPBU-BVTIPKRDSA-N
XLogP-3.43
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Triallyl-glucose
CID 145797543
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
CID 91347446
2-(2,3-Dihydroxypropanoyl)undec-10-enoic acid
CID 17887199
1,2,3,5-Tetrahydroxypentadec-14-ene-1,2,3-tricarboxylic acid
CID 19893220
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]dec-9-enal
CID 22851144
(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione
CID 69480817
methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021950
methyl (2S)-2-hydroxy-2-[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021951
2,3-Dihydroxy-4-methylundec-10-enoic acid
CID 89088955
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid
CID 121303625
Methyl 2,3-dihydroxy-2-prop-2-enyl-3-(1,2,3-trihydroxypropyl)hex-5-enoate
CID 145797871
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
CID 145804117

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid?
The IUPAC name of (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid (CID 91013418) is (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid.
What is the SMILES notation for (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid?
The canonical SMILES for (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid is C=CC[C@](O)(C(=O)O)[C@H](O)[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid?
The InChIKey is MEKYEPIGKITPBU-BVTIPKRDSA-N. The full InChI is InChI=1S/C12H22O9/c1-2-3-12(21,11(19)20)10(18)7(15)4-6(14)9(17)8(16)5-13/h2,6-10,13-18,21H,1,3-5H2,(H,19,20)/t6-,7+,8-,9-,10-,12-/m1/s1.
What are the key properties of (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid?
(2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid has a molecular weight of 310.30 g/mol, XLogP of -3.43, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R,7R,8R)-2,3,4,6,7,8,9-heptahydroxy-2-prop-2-enylnonanoic acid is sourced from PubChem (CID 91013418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).