[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C24H31NO3 — CID 10691264

IUPAC[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESC[C@@H]1[C@@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H31NO3/c1-14-18-11-15(23(18,2)3)12-20(14)28-21(26)13-24(4)22-17(9-10-27-24)16-7-5-6-8-19(16)25-22/h5-8,14-15,18,20,25H,9-13H2,1-4H3/t14-,15+,18-,20-,24?/m0/s1
InChIKeyUHRYCYGXLVKQRX-AVORHFBASA-N
MW381.52 g/mol
LogP4.96
Rot. Bonds3

About [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 10691264) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID10691264
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESC[C@@H]1[C@@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H31NO3/c1-14-18-11-15(23(18,2)3)12-20(14)28-21(26)13-24(4)22-17(9-10-27-24)16-7-5-6-8-19(16)25-22/h5-8,14-15,18,20,25H,9-13H2,1-4H3/t14-,15+,18-,20-,24?/m0/s1
InChIKeyUHRYCYGXLVKQRX-AVORHFBASA-N
XLogP4.96
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 10527930
acetic acid;(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)methanol
CID 22766912
N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanamine;oxalic acid
CID 3044833
methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 66853758
1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxamide
CID 12708178
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate
CID 124735323
2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 59639732
3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
CID 12507646
2-(2-methoxyphenoxy)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 135112568
(2,3-dimethylphenyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 135094809
[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate
CID 20555624
acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 10691264) is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is C[C@@H]1[C@@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is UHRYCYGXLVKQRX-AVORHFBASA-N. The full InChI is InChI=1S/C24H31NO3/c1-14-18-11-15(23(18,2)3)12-20(14)28-21(26)13-24(4)22-17(9-10-27-24)16-7-5-6-8-19(16)25-22/h5-8,14-15,18,20,25H,9-13H2,1-4H3/t14-,15+,18-,20-,24?/m0/s1.
What are the key properties of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 381.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 10691264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).