(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol

C12H24O9 — CID 71096886

IUPAC(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O9/c13-3-6(15)10(18)9(17)5(14)1-2-8-12(20)11(19)7(16)4-21-8/h5-20H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+/m1/s1
InChIKeyLVPQDXZAIJNVAU-RBLWNENSSA-N
MW312.32 g/mol
LogP-4.32
Rot. Bonds7

About (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol

(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol (PubChem CID 71096886) has the molecular formula C12H24O9 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol
PubChem CID71096886
Molecular FormulaC12H24O9
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Name(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O9/c13-3-6(15)10(18)9(17)5(14)1-2-8-12(20)11(19)7(16)4-21-8/h5-20H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+/m1/s1
InChIKeyLVPQDXZAIJNVAU-RBLWNENSSA-N
XLogP-4.32
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.32
LogP ≤ 5-4.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol (CID 71096886) is (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol?
The InChIKey is LVPQDXZAIJNVAU-RBLWNENSSA-N. The full InChI is InChI=1S/C12H24O9/c13-3-6(15)10(18)9(17)5(14)1-2-8-12(20)11(19)7(16)4-21-8/h5-20H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol has a molecular weight of 312.32 g/mol, XLogP of -4.32, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]heptane-1,2,3,4,5-pentol is sourced from PubChem (CID 71096886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).