ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate

C23H34O12 — CID 11260589

IUPACethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-8-29-21(27)15-13(16-19(28-7)20-22(33-16)35-23(5,6)34-20)9-14(30-10(2)24)17(31-11(3)25)18(15)32-12(4)26/h13-20,22H,8-9H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20-,22-/m1/s1
InChIKeyYNEWMEQLIMYFKA-FCJXDTKYSA-N
MW502.51 g/mol
LogP0.87
Rot. Bonds7

About ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate

ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate (PubChem CID 11260589) has the molecular formula C23H34O12 and a molecular weight of 502.51 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate
PubChem CID11260589
Molecular FormulaC23H34O12
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Nameethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-8-29-21(27)15-13(16-19(28-7)20-22(33-16)35-23(5,6)34-20)9-14(30-10(2)24)17(31-11(3)25)18(15)32-12(4)26/h13-20,22H,8-9H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20-,22-/m1/s1
InChIKeyYNEWMEQLIMYFKA-FCJXDTKYSA-N
XLogP0.87
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate with MolForge

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Related Compounds

4,7-Epoxy-1,3-benzodioxole-5,6-dicarboxylic acid, hexahydro-, (3a-alpha,4-beta,5-beta,6-beta,7-beta,7a-alpha)-
CID 176107
(6R,7S)-4-ethoxy-4-methyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid
CID 161946708
Methyl 2,3-isopropylidenedioxy-7-oxabicyclo[2.2.1]heptane-6-carboxylate
CID 14293543
(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
CID 134917555
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
Methyl (1r,2r,6s,7r,8s,9s)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5,2,1,02,6]decane-8-carboxylate
CID 139210719
Methyl (1r,2r,6s,7r,8r,9r)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5,2,1,02,6]decane-8-carboxylate
CID 139210720
Mmrrravgbuhykr-xzwcocnfsa-
CID 23265164
ethyl (1R,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate
CID 101099257
ethyl (1S,2R,3R,4R,6R)-2-acetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxycyclohexane-1-carboxylate
CID 101099258
1-Ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 21351543

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate (CID 11260589) is ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate is CCOC(=O)[C@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate?
The InChIKey is YNEWMEQLIMYFKA-FCJXDTKYSA-N. The full InChI is InChI=1S/C23H34O12/c1-8-29-21(27)15-13(16-19(28-7)20-22(33-16)35-23(5,6)34-20)9-14(30-10(2)24)17(31-11(3)25)18(15)32-12(4)26/h13-20,22H,8-9H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20-,22-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate has a molecular weight of 502.51 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R,6R)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,4-triacetyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 11260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).