cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate

C16H26O5 — CID 125113199

IUPACcis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
SMILESCO[C@@H]1CCC[C@@H](C(=O)OC(=O)[C@H]2CCC[C@@H](OC)C2)C1
InChIInChI=1S/C16H26O5/c1-19-13-7-3-5-11(9-13)15(17)21-16(18)12-6-4-8-14(10-12)20-2/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyTVBRIPPTJYOUSG-XJFOESAGSA-N
MW298.38 g/mol
LogP2.47
Rot. Bonds4

About cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate

cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate (PubChem CID 125113199) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
PubChem CID125113199
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namecis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
SMILESCO[C@@H]1CCC[C@@H](C(=O)OC(=O)[C@H]2CCC[C@@H](OC)C2)C1
InChIInChI=1S/C16H26O5/c1-19-13-7-3-5-11(9-13)15(17)21-16(18)12-6-4-8-14(10-12)20-2/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyTVBRIPPTJYOUSG-XJFOESAGSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
chloromethyl 3-methoxycyclohexane-1-carboxylate
CID 88996258
1-(3-methoxycyclohexyl)prop-2-en-1-one
CID 89089169
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
1-(3-methoxycyclopentyl)ethanone
CID 140959253
1-(3-methoxycyclohexyl)ethenamine
CID 145478240
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate
CID 97319955
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate?
The IUPAC name of cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate (CID 125113199) is cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate is CO[C@@H]1CCC[C@@H](C(=O)OC(=O)[C@H]2CCC[C@@H](OC)C2)C1.
What is the InChIKey of cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate?
The InChIKey is TVBRIPPTJYOUSG-XJFOESAGSA-N. The full InChI is InChI=1S/C16H26O5/c1-19-13-7-3-5-11(9-13)15(17)21-16(18)12-6-4-8-14(10-12)20-2/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate?
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 125113199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).