(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal

C14H26O8 — CID 163023692

IUPAC(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H](CC=O)OC)[C@@H](C)O)O[C@H](C)[C@H]1O
InChIInChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9+,10-,11-,12-,13+,14+/m1/s1
InChIKeyZCJHHFURBPUVPW-KPGPUTEBSA-N
MW322.35 g/mol
LogP-1.16
Rot. Bonds8

About (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal

(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal (PubChem CID 163023692) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal.

Molecular Properties

Compound Name(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal
PubChem CID163023692
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H](CC=O)OC)[C@@H](C)O)O[C@H](C)[C@H]1O
InChIInChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9+,10-,11-,12-,13+,14+/m1/s1
InChIKeyZCJHHFURBPUVPW-KPGPUTEBSA-N
XLogP-1.16
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal?
The IUPAC name of (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal (CID 163023692) is (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal.
What is the SMILES notation for (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal?
The canonical SMILES for (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H](CC=O)OC)[C@@H](C)O)O[C@H](C)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal?
The InChIKey is ZCJHHFURBPUVPW-KPGPUTEBSA-N. The full InChI is InChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9+,10-,11-,12-,13+,14+/m1/s1.
What are the key properties of (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal?
(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal has a molecular weight of 322.35 g/mol, XLogP of -1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal is sourced from PubChem (CID 163023692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).