(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate

C14H25O7- — CID 102328386

IUPAC(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
SMILESCCCCCCCCO[C@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)/p-1/t9-,10-,11+,12?,14-/m0/s1
InChIKeySYLNWYZPTDDGMH-FDPGKYLASA-M
MW305.35 g/mol
LogP-1.08
Rot. Bonds9

About (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate

(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate (PubChem CID 102328386) has the molecular formula C14H25O7- and a molecular weight of 305.35 g/mol. Its IUPAC name is (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate.

Molecular Properties

Compound Name(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
PubChem CID102328386
Molecular FormulaC14H25O7-
Molecular Weight305.35 g/mol
Exact Mass305.16
IUPAC Name(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
SMILESCCCCCCCCO[C@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)/p-1/t9-,10-,11+,12?,14-/m0/s1
InChIKeySYLNWYZPTDDGMH-FDPGKYLASA-M
XLogP-1.08
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(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-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
CID 101105916
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate?
The IUPAC name of (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate (CID 102328386) is (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate.
What is the SMILES notation for (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate?
The canonical SMILES for (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate is CCCCCCCCO[C@H]1OC(C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate?
The InChIKey is SYLNWYZPTDDGMH-FDPGKYLASA-M. The full InChI is InChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)/p-1/t9-,10-,11+,12?,14-/m0/s1.
What are the key properties of (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate?
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate has a molecular weight of 305.35 g/mol, XLogP of -1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate is sourced from PubChem (CID 102328386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).