1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol

C13H25NO10 — CID 91006918

IUPAC1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILESCOC1C(O)C(O)C(O)C(O)C1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C13H25NO10/c1-23-12-9(20)7(18)8(19)10(21)13(12,22)11-4(14)6(17)5(16)3(2-15)24-11/h3-12,15-22H,2,14H2,1H3/t3-,4-,5+,6-,7?,8?,9?,10?,11?,12?,13?/m1/s1
InChIKeyKTDIAGKQPYVJHN-FQYSMSAFSA-N
MW355.34 g/mol
LogP-6.00
Rot. Bonds3

About 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol

1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol (PubChem CID 91006918) has the molecular formula C13H25NO10 and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol
PubChem CID91006918
Molecular FormulaC13H25NO10
Molecular Weight355.34 g/mol
Exact Mass355.15
IUPAC Name1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILESCOC1C(O)C(O)C(O)C(O)C1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C13H25NO10/c1-23-12-9(20)7(18)8(19)10(21)13(12,22)11-4(14)6(17)5(16)3(2-15)24-11/h3-12,15-22H,2,14H2,1H3/t3-,4-,5+,6-,7?,8?,9?,10?,11?,12?,13?/m1/s1
InChIKeyKTDIAGKQPYVJHN-FQYSMSAFSA-N
XLogP-6.00
TPSA206.32 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500355.34
LogP ≤ 5-6.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol?
The IUPAC name of 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol (CID 91006918) is 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol is COC1C(O)C(O)C(O)C(O)C1(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol?
The InChIKey is KTDIAGKQPYVJHN-FQYSMSAFSA-N. The full InChI is InChI=1S/C13H25NO10/c1-23-12-9(20)7(18)8(19)10(21)13(12,22)11-4(14)6(17)5(16)3(2-15)24-11/h3-12,15-22H,2,14H2,1H3/t3-,4-,5+,6-,7?,8?,9?,10?,11?,12?,13?/m1/s1.
What are the key properties of 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol?
1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol has a molecular weight of 355.34 g/mol, XLogP of -6.00, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-methoxycyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 91006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).