methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate

C8H14O7 — CID 10987836

IUPACmethyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-15-7(13)8(14)2-3(9)4(10)5(11)6(8)12/h3-6,9-12,14H,2H2,1H3/t3-,4+,5-,6+,8-/m1/s1
InChIKeyWSMUZPDDMJHYPK-KRLHVOROSA-N
MW222.19 g/mol
LogP-3.26
Rot. Bonds1

About methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate

methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate (PubChem CID 10987836) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
PubChem CID10987836
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-15-7(13)8(14)2-3(9)4(10)5(11)6(8)12/h3-6,9-12,14H,2H2,1H3/t3-,4+,5-,6+,8-/m1/s1
InChIKeyWSMUZPDDMJHYPK-KRLHVOROSA-N
XLogP-3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

Quinate
CID 6508
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CID 1064
3-Dehydroquinic Acid
CID 439351
Npc248056
CID 1560034
Npc314558
CID 5460271
Npc47993
CID 37439
5-Epi-valiolone
CID 25201795
2-epi-5-epi-Valiolone
CID 25201976
2-epi-Valiolone
CID 102290074
1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 630
2-Fluoro-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 44314986
2-Fluoro-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
CID 44353340

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate (CID 10987836) is methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate?
The InChIKey is WSMUZPDDMJHYPK-KRLHVOROSA-N. The full InChI is InChI=1S/C8H14O7/c1-15-7(13)8(14)2-3(9)4(10)5(11)6(8)12/h3-6,9-12,14H,2H2,1H3/t3-,4+,5-,6+,8-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate?
methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate has a molecular weight of 222.19 g/mol, XLogP of -3.26, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10987836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).