cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate

C14H24O4 — CID 10377713

IUPACcis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-4-16-13(15)11-8-6-5-7-10(11)12-9-17-14(2,3)18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyAINGCQYBAWTOOR-QJPTWQEYSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds3

About cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate (PubChem CID 10377713) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
PubChem CID10377713
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namecis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-4-16-13(15)11-8-6-5-7-10(11)12-9-17-14(2,3)18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyAINGCQYBAWTOOR-QJPTWQEYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate (CID 10377713) is cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
The InChIKey is AINGCQYBAWTOOR-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-16-13(15)11-8-6-5-7-10(11)12-9-17-14(2,3)18-12/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10377713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).