methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate

C9H16O4 — CID 58443612

IUPACmethyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](O)[C@@H](OC)C1
InChIInChI=1S/C9H16O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyISJDVDBSFHNLGU-FXQIFTODSA-N
MW188.22 g/mol
LogP0.34
Rot. Bonds2

About methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate

methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate (PubChem CID 58443612) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate
PubChem CID58443612
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](O)[C@@H](OC)C1
InChIInChI=1S/C9H16O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyISJDVDBSFHNLGU-FXQIFTODSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate (CID 58443612) is methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@H](O)[C@@H](OC)C1.
What is the InChIKey of methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate?
The InChIKey is ISJDVDBSFHNLGU-FXQIFTODSA-N. The full InChI is InChI=1S/C9H16O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate?
methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-4-hydroxy-3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 58443612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).