1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate

C32H36ClNO8 — CID 132819295

IUPAC1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)[C@@H](c2ccccc2)[C@H](C=O)[C@](C)(O)[C@]1(C)C(C)=O
InChIInChI=1S/C32H36ClNO8/c1-8-41-26(37)25-30(6,18(2)36)31(7,40)22(17-35)24(19-12-10-9-11-13-19)32(25)21-16-20(33)14-15-23(21)34(27(32)38)28(39)42-29(3,4)5/h9-17,22,24-25,40H,8H2,1-7H3/t22-,24-,25+,30+,31-,32-/m0/s1
InChIKeyWHSZZEQYXZDVFQ-VRTOCLNTSA-N
MW598.09 g/mol
LogP5.00
Rot. Bonds5

About 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate (PubChem CID 132819295) has the molecular formula C32H36ClNO8 and a molecular weight of 598.09 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate
PubChem CID132819295
Molecular FormulaC32H36ClNO8
Molecular Weight598.09 g/mol
Exact Mass597.21
IUPAC Name1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)[C@@H](c2ccccc2)[C@H](C=O)[C@](C)(O)[C@]1(C)C(C)=O
InChIInChI=1S/C32H36ClNO8/c1-8-41-26(37)25-30(6,18(2)36)31(7,40)22(17-35)24(19-12-10-9-11-13-19)32(25)21-16-20(33)14-15-23(21)34(27(32)38)28(39)42-29(3,4)5/h9-17,22,24-25,40H,8H2,1-7H3/t22-,24-,25+,30+,31-,32-/m0/s1
InChIKeyWHSZZEQYXZDVFQ-VRTOCLNTSA-N
XLogP5.00
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.09
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate (CID 132819295) is 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate is CCOC(=O)[C@H]1[C@@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)[C@@H](c2ccccc2)[C@H](C=O)[C@](C)(O)[C@]1(C)C(C)=O.
What is the InChIKey of 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate?
The InChIKey is WHSZZEQYXZDVFQ-VRTOCLNTSA-N. The full InChI is InChI=1S/C32H36ClNO8/c1-8-41-26(37)25-30(6,18(2)36)31(7,40)22(17-35)24(19-12-10-9-11-13-19)32(25)21-16-20(33)14-15-23(21)34(27(32)38)28(39)42-29(3,4)5/h9-17,22,24-25,40H,8H2,1-7H3/t22-,24-,25+,30+,31-,32-/m0/s1.
What are the key properties of 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate has a molecular weight of 598.09 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-ethyl (1R,2R,3S,4S,5R,6S)-2-acetyl-5'-chloro-4-formyl-3-hydroxy-2,3-dimethyl-2'-oxo-5-phenylspiro[cyclohexane-6,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 132819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).