(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid

C19H34O6 — CID 146245851

IUPAC(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OC2CCCCCCCCCCCC2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O6/c20-15-13-16(25-18(17(15)21)19(22)23)24-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-18,20-21H,1-13H2,(H,22,23)/t15-,16-,17+,18+/m1/s1
InChIKeyBSZQJICBNLPJIK-BDXSIMOUSA-N
MW358.48 g/mol
LogP2.99
Rot. Bonds3

About (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 146245851) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID146245851
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OC2CCCCCCCCCCCC2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H34O6/c20-15-13-16(25-18(17(15)21)19(22)23)24-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-18,20-21H,1-13H2,(H,22,23)/t15-,16-,17+,18+/m1/s1
InChIKeyBSZQJICBNLPJIK-BDXSIMOUSA-N
XLogP2.99
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 146245851) is (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](OC2CCCCCCCCCCCC2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is BSZQJICBNLPJIK-BDXSIMOUSA-N. The full InChI is InChI=1S/C19H34O6/c20-15-13-16(25-18(17(15)21)19(22)23)24-14-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-18,20-21H,1-13H2,(H,22,23)/t15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146245851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).