9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

C20H27NO6 — CID 134952938

IUPAC9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1ccccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-14-10-8-7-9-12(14)15-13(17(22)24-5)11-20(4,25-6)26-16(15)21/h7-10,13,15-16H,11H2,1-6H3/t13-,15?,16?,20-/m1/s1
InChIKeyVKDVWMNXSVTCLB-WJDTXIQTSA-N
MW377.44 g/mol
LogP3.42
Rot. Bonds2

About 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate

9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (PubChem CID 134952938) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
PubChem CID134952938
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1ccccc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-14-10-8-7-9-12(14)15-13(17(22)24-5)11-20(4,25-6)26-16(15)21/h7-10,13,15-16H,11H2,1-6H3/t13-,15?,16?,20-/m1/s1
InChIKeyVKDVWMNXSVTCLB-WJDTXIQTSA-N
XLogP3.42
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
CID 42614559
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
3H-Indole-3,3-diacetic acid, 1,2-dihydro-1-methyl-2-oxo-, diethyl ester
CID 244860
9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952941
ethyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 10857346
ethyl (RS)-(1-tert-butoxycarbonyl-2,3-dihydro-5-fluoro-1H-indol-3-yl)acetic acid
CID 86610942
1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
CID 161080308
tert-butyl 5-fluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
CID 170563227
methyl (1-tert-butoxycarbonyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 53882566
1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate
CID 11417929

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate (CID 134952938) is 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is COC(=O)[C@@H]1C[C@](C)(OC)OC2C1c1ccccc1N2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
The InChIKey is VKDVWMNXSVTCLB-WJDTXIQTSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)27-18(23)21-14-10-8-7-9-12(14)15-13(17(22)24-5)11-20(4,25-6)26-16(15)21/h7-10,13,15-16H,11H2,1-6H3/t13-,15?,16?,20-/m1/s1.
What are the key properties of 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate?
9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 4-O-methyl (2R,4R)-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate is sourced from PubChem (CID 134952938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).