[(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

C30H37NO3 — CID 10527930

IUPAC[(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C1
InChIInChI=1S/C30H37NO3/c1-20-14-15-24(29(2,3)21-10-6-5-7-11-21)26(18-20)34-27(32)19-30(4)28-23(16-17-33-30)22-12-8-9-13-25(22)31-28/h5-13,20,24,26,31H,14-19H2,1-4H3/t20-,24-,26-,30?/m1/s1
InChIKeyJPWPUCMPKBBXFX-KWHUYOEGSA-N
MW459.63 g/mol
LogP6.67
Rot. Bonds5

About [(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

[(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 (PubChem CID 10527930) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10527930
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C1
InChIInChI=1S/C30H37NO3/c1-20-14-15-24(29(2,3)21-10-6-5-7-11-21)26(18-20)34-27(32)19-30(4)28-23(16-17-33-30)22-12-8-9-13-25(22)31-28/h5-13,20,24,26,31H,14-19H2,1-4H3/t20-,24-,26-,30?/m1/s1
InChIKeyJPWPUCMPKBBXFX-KWHUYOEGSA-N
XLogP6.67
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
acetic acid;(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)methanol
CID 22766912
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,3S)-5,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3-carboxylate
CID 10874933
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
CID 10505607
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102422352
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
CID 11037397
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CC2(C)OCCc3c2[nH]c2ccccc32)C1.
What is the InChIKey of [(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?
The InChIKey is JPWPUCMPKBBXFX-KWHUYOEGSA-N. The full InChI is InChI=1S/C30H37NO3/c1-20-14-15-24(29(2,3)21-10-6-5-7-11-21)26(18-20)34-27(32)19-30(4)28-23(16-17-33-30)22-12-8-9-13-25(22)31-28/h5-13,20,24,26,31H,14-19H2,1-4H3/t20-,24-,26-,30?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 459.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10527930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).