[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate

C36H47ClO4 — CID 10840957

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@](Cl)(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C36H47ClO4/c1-22(2)25-14-17-27-26(32(25)40-7)15-18-30-35(27,6)20-19-31(38)36(30,37)33(39)41-29-21-23(3)13-16-28(29)34(4,5)24-11-9-8-10-12-24/h8-12,14,17,22-23,28-30H,13,15-16,18-21H2,1-7H3/t23-,28-,29-,30-,35-,36+/m1/s1
InChIKeyKVFZIFRMMUSGIG-QDDKDEPPSA-N
MW579.22 g/mol
LogP8.31
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate (PubChem CID 10840957) has the molecular formula C36H47ClO4 and a molecular weight of 579.22 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
PubChem CID10840957
Molecular FormulaC36H47ClO4
Molecular Weight579.22 g/mol
Exact Mass578.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@](Cl)(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)C(=O)CC[C@]21C
InChIInChI=1S/C36H47ClO4/c1-22(2)25-14-17-27-26(32(25)40-7)15-18-30-35(27,6)20-19-31(38)36(30,37)33(39)41-29-21-23(3)13-16-28(29)34(4,5)24-11-9-8-10-12-24/h8-12,14,17,22-23,28-30H,13,15-16,18-21H2,1-7H3/t23-,28-,29-,30-,35-,36+/m1/s1
InChIKeyKVFZIFRMMUSGIG-QDDKDEPPSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.22
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 101126351
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate
CID 101084760
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 101126341

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate (CID 10840957) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate is COc1c(C(C)C)ccc2c1CC[C@H]1[C@@](Cl)(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)C(=O)CC[C@]21C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The InChIKey is KVFZIFRMMUSGIG-QDDKDEPPSA-N. The full InChI is InChI=1S/C36H47ClO4/c1-22(2)25-14-17-27-26(32(25)40-7)15-18-30-35(27,6)20-19-31(38)36(30,37)33(39)41-29-21-23(3)13-16-28(29)34(4,5)24-11-9-8-10-12-24/h8-12,14,17,22-23,28-30H,13,15-16,18-21H2,1-7H3/t23-,28-,29-,30-,35-,36+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate has a molecular weight of 579.22 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate is sourced from PubChem (CID 10840957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).