(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H30O7 — CID 91508329

IUPAC(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCC(CCC)OC1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-3-5-6-7-9-10(8-4-2)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10?,11-,12+,13+,14-,16?/m0/s1
InChIKeyDFGLFERCUJFHMY-GAKTUAABSA-N
MW334.41 g/mol
LogP1.03
Rot. Bonds10

About (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91508329) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID91508329
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCC(CCC)OC1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-3-5-6-7-9-10(8-4-2)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10?,11-,12+,13+,14-,16?/m0/s1
InChIKeyDFGLFERCUJFHMY-GAKTUAABSA-N
XLogP1.03
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
CID 139024666
3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
CID 71012807
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131769832
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91508329) is (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCC(CCC)OC1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DFGLFERCUJFHMY-GAKTUAABSA-N. The full InChI is InChI=1S/C16H30O7/c1-3-5-6-7-9-10(8-4-2)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10?,11-,12+,13+,14-,16?/m0/s1.
What are the key properties of (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91508329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).