(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid

C18H32O8S2 — CID 90352885

IUPAC(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid
SMILESCCCCO[C@@H]1C[C@](OCSSCC)(C(=O)O)OC([C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C18H32O8S2/c1-5-7-8-22-12-9-18(16(20)21,24-11-28-27-6-2)26-15(14(12)19)13-10-23-17(3,4)25-13/h12-15,19H,5-11H2,1-4H3,(H,20,21)/t12-,13-,14-,15?,18-/m1/s1
InChIKeyBASKIILPHHXCKX-KZVCCUMOSA-N
MW440.58 g/mol
LogP2.63
Rot. Bonds11

About (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid

(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid (PubChem CID 90352885) has the molecular formula C18H32O8S2 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid
PubChem CID90352885
Molecular FormulaC18H32O8S2
Molecular Weight440.58 g/mol
Exact Mass440.15
IUPAC Name(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid
SMILESCCCCO[C@@H]1C[C@](OCSSCC)(C(=O)O)OC([C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C18H32O8S2/c1-5-7-8-22-12-9-18(16(20)21,24-11-28-27-6-2)26-15(14(12)19)13-10-23-17(3,4)25-13/h12-15,19H,5-11H2,1-4H3,(H,20,21)/t12-,13-,14-,15?,18-/m1/s1
InChIKeyBASKIILPHHXCKX-KZVCCUMOSA-N
XLogP2.63
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid (CID 90352885) is (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid is CCCCO[C@@H]1C[C@](OCSSCC)(C(=O)O)OC([C@H]2COC(C)(C)O2)[C@@H]1O.
What is the InChIKey of (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid?
The InChIKey is BASKIILPHHXCKX-KZVCCUMOSA-N. The full InChI is InChI=1S/C18H32O8S2/c1-5-7-8-22-12-9-18(16(20)21,24-11-28-27-6-2)26-15(14(12)19)13-10-23-17(3,4)25-13/h12-15,19H,5-11H2,1-4H3,(H,20,21)/t12-,13-,14-,15?,18-/m1/s1.
What are the key properties of (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid?
(2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid has a molecular weight of 440.58 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(ethyldisulfanyl)methoxy]-5-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).