(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C14H25NO9 — CID 165430161

IUPAC(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESCO[C@@]1(C2C(O)C(O)[C@@H]3[C@H](O)CCN23)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-23-14(13(22)11(21)8(18)6(4-16)24-14)12-10(20)9(19)7-5(17)2-3-15(7)12/h5-13,16-22H,2-4H2,1H3/t5-,6-,7+,8-,9?,10?,11-,12?,13+,14+/m1/s1
InChIKeyYVLGLOPAOKYXFA-HTFNIYFWSA-N
MW351.35 g/mol
LogP-4.66
Rot. Bonds3

About (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 165430161) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID165430161
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESCO[C@@]1(C2C(O)C(O)[C@@H]3[C@H](O)CCN23)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-23-14(13(22)11(21)8(18)6(4-16)24-14)12-10(20)9(19)7-5(17)2-3-15(7)12/h5-13,16-22H,2-4H2,1H3/t5-,6-,7+,8-,9?,10?,11-,12?,13+,14+/m1/s1
InChIKeyYVLGLOPAOKYXFA-HTFNIYFWSA-N
XLogP-4.66
TPSA163.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-4.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 165430161) is (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is CO[C@@]1(C2C(O)C(O)[C@@H]3[C@H](O)CCN23)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is YVLGLOPAOKYXFA-HTFNIYFWSA-N. The full InChI is InChI=1S/C14H25NO9/c1-23-14(13(22)11(21)8(18)6(4-16)24-14)12-10(20)9(19)7-5(17)2-3-15(7)12/h5-13,16-22H,2-4H2,1H3/t5-,6-,7+,8-,9?,10?,11-,12?,13+,14+/m1/s1.
What are the key properties of (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 351.35 g/mol, XLogP of -4.66, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 165430161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).