(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid

C21H34O7 — CID 90715086

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyGNEHABOQLSVVFN-DAZJWRSOSA-N
MW398.50 g/mol
LogP2.31
Rot. Bonds10

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid (PubChem CID 90715086) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid
PubChem CID90715086
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyGNEHABOQLSVVFN-DAZJWRSOSA-N
XLogP2.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Retinylglucuronide
CID 6440956
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide
CID 131769832
rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate
CID 131769845
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
CID 101105916
12-Hydroxy-13-O-D-glucuronoside-octadec-9Z-enoate
CID 131769830
12-O-D-Glucuronoside-13-hydroxyoctadec-9Z-enoate
CID 131769831
9-Hydroxy-10-O-D-glucuronoside-12Z-octadecenoate
CID 131769833
1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]oxy}phosphinato)-beta-D-galactopyranuronate
CID 134814695
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid
CID 154699522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
CID 154699765
(2S,3S,4S,5R)-6-[(6S,7E,9Z)-17-carboxyheptadeca-7,9-dien-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699867
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid
CID 154699905

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid (CID 90715086) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid is CC(C)=CCCC(C)=CCCC(C)=CCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid?
The InChIKey is GNEHABOQLSVVFN-DAZJWRSOSA-N. The full InChI is InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 90715086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).