ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate

C20H24O7 — CID 102125512

IUPACethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O7/c1-4-24-20(23)16-10-11-17(26-13(2)21)19(18(16)27-14(3)22)25-12-15-8-6-5-7-9-15/h5-11,16-19H,4,12H2,1-3H3/t16-,17?,18+,19+/m0/s1
InChIKeyLWEQTYOKBJRYKB-GCWMRRSQSA-N
MW376.41 g/mol
LogP2.18
Rot. Bonds7

About ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate

ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate (PubChem CID 102125512) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
PubChem CID102125512
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Nameethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O7/c1-4-24-20(23)16-10-11-17(26-13(2)21)19(18(16)27-14(3)22)25-12-15-8-6-5-7-9-15/h5-11,16-19H,4,12H2,1-3H3/t16-,17?,18+,19+/m0/s1
InChIKeyLWEQTYOKBJRYKB-GCWMRRSQSA-N
XLogP2.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate (CID 102125512) is ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate is CCOC(=O)[C@H]1C=CC(OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate?
The InChIKey is LWEQTYOKBJRYKB-GCWMRRSQSA-N. The full InChI is InChI=1S/C20H24O7/c1-4-24-20(23)16-10-11-17(26-13(2)21)19(18(16)27-14(3)22)25-12-15-8-6-5-7-9-15/h5-11,16-19H,4,12H2,1-3H3/t16-,17?,18+,19+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate?
ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102125512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).