tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C23H35NO5 — CID 11047783

IUPACtert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C(=O)OC(C)(C)C)CC3)ccc1OC(C)C
InChIInChI=1S/C23H35NO5/c1-15(2)28-18-8-7-16(13-19(18)27-6)23-10-9-17(25)14-20(23)24(12-11-23)21(26)29-22(3,4)5/h7-8,13,15,17,20,25H,9-12,14H2,1-6H3/t17-,20-,23-/m0/s1
InChIKeyIXJZQWZTHJUHNH-NYDSKATKSA-N
MW405.54 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 11047783) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID11047783
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C(=O)OC(C)(C)C)CC3)ccc1OC(C)C
InChIInChI=1S/C23H35NO5/c1-15(2)28-18-8-7-16(13-19(18)27-6)23-10-9-17(25)14-20(23)24(12-11-23)21(26)29-22(3,4)5/h7-8,13,15,17,20,25H,9-12,14H2,1-6H3/t17-,20-,23-/m0/s1
InChIKeyIXJZQWZTHJUHNH-NYDSKATKSA-N
XLogP4.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate with MolForge

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Related Compounds

[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592115
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592074
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87980824
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 11047783) is tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is COc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C(=O)OC(C)(C)C)CC3)ccc1OC(C)C.
What is the InChIKey of tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is IXJZQWZTHJUHNH-NYDSKATKSA-N. The full InChI is InChI=1S/C23H35NO5/c1-15(2)28-18-8-7-16(13-19(18)27-6)23-10-9-17(25)14-20(23)24(12-11-23)21(26)29-22(3,4)5/h7-8,13,15,17,20,25H,9-12,14H2,1-6H3/t17-,20-,23-/m0/s1.
What are the key properties of tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 11047783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).