(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H58O7 — CID 54142902

IUPAC(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCOC1(CCCCCCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H58O7/c1-3-5-7-9-11-13-15-17-19-21-23-30(28(33)26(32)25(31)27(37-30)29(34)35)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-33H,3-24H2,1-2H3,(H,34,35)/t25-,26+,27+,28-,30?/m1/s1
InChIKeyOCIBWNNDOFMMGE-GXWURSAASA-N
MW530.79 g/mol
LogP6.50
Rot. Bonds24

About (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 54142902) has the molecular formula C30H58O7 and a molecular weight of 530.79 g/mol. Its IUPAC name is (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID54142902
Molecular FormulaC30H58O7
Molecular Weight530.79 g/mol
Exact Mass530.42
IUPAC Name(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCOC1(CCCCCCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H58O7/c1-3-5-7-9-11-13-15-17-19-21-23-30(28(33)26(32)25(31)27(37-30)29(34)35)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-33H,3-24H2,1-2H3,(H,34,35)/t25-,26+,27+,28-,30?/m1/s1
InChIKeyOCIBWNNDOFMMGE-GXWURSAASA-N
XLogP6.50
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Ethyl beta-D-glucuronide
CID 18392195
6-Lauroyl ethyl glucoside
CID 11143640
3-deoxy-alpha-D-manno-2-octulosonate
CID 21681234
1-(Carboxymethyl)octyl 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)decanoate
CID 162246
8:2 Fluorotelomer alcohol glucuronide
CID 71750812
octanoyl-beta-D-glucuronide
CID 127448
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 10900194
1-O-Palmitylglucuronic acid
CID 161223
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
CID 445569
3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
CID 10869261
azane;(2S,4R,5R,6R)-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxane-2-carboxylic acid
CID 56671714
Npc322524
CID 71514784

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 54142902) is (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCOC1(CCCCCCCCCCCC)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OCIBWNNDOFMMGE-GXWURSAASA-N. The full InChI is InChI=1S/C30H58O7/c1-3-5-7-9-11-13-15-17-19-21-23-30(28(33)26(32)25(31)27(37-30)29(34)35)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-28,31-33H,3-24H2,1-2H3,(H,34,35)/t25-,26+,27+,28-,30?/m1/s1.
What are the key properties of (2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R)-6-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 530.79 g/mol, XLogP of 6.50, 24 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-dodecoxy-6-dodecyl-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54142902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).