methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate

C36H57NO4 — CID 126683407

IUPACmethyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate
SMILESCOC(=O)CC[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(O)=C(C#N)C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C
InChIInChI=1S/C36H57NO4/c1-24-21-31(3,4)16-18-36(24,15-13-29(39)41-11)19-17-32(5,6)35(10)14-12-27-33(7,8)30(40)26(23-37)22-34(27,9)28(35)20-25(2)38/h20,24,27,40H,12-19,21-22H2,1-11H3/b28-20-/t24?,27-,34-,35+,36+/m0/s1
InChIKeyBWPIURXEZCTGIM-OUDXLGLTSA-N
MW567.86 g/mol
LogP9.28
Rot. Bonds8

About methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate

methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate (PubChem CID 126683407) has the molecular formula C36H57NO4 and a molecular weight of 567.86 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate
PubChem CID126683407
Molecular FormulaC36H57NO4
Molecular Weight567.86 g/mol
Exact Mass567.43
IUPAC Namemethyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate
SMILESCOC(=O)CC[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(O)=C(C#N)C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C
InChIInChI=1S/C36H57NO4/c1-24-21-31(3,4)16-18-36(24,15-13-29(39)41-11)19-17-32(5,6)35(10)14-12-27-33(7,8)30(40)26(23-37)22-34(27,9)28(35)20-25(2)38/h20,24,27,40H,12-19,21-22H2,1-11H3/b28-20-/t24?,27-,34-,35+,36+/m0/s1
InChIKeyBWPIURXEZCTGIM-OUDXLGLTSA-N
XLogP9.28
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate with MolForge

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Related Compounds

3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
CID 130426511
(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one
CID 130426518
methyl (1S)-1-[3-[(1Z,2S,4aS,8aR)-7-cyano-2,8a-dimethyl-6-oxo-1-(2-oxopropylidene)-3,4,4a,5-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexane-1-carboxylate
CID 118963482
(1S)-1-[3-[(1aR,3aR,6S,7E,7aS,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 118102601
(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
CID 90088524
(4aR,7S,8Z,8aS)-7-[4-[1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethylcyclohexyl]-2-methylbutan-2-yl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile
CID 130370572
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate
CID 118102603
methyl (E,4S)-4-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate
CID 126683459
11-cyano-10,14a-dihydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-4a-carboxylic acid
CID 144586888
methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880661
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate (CID 126683407) is methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate is COC(=O)CC[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(O)=C(C#N)C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C.
What is the InChIKey of methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate?
The InChIKey is BWPIURXEZCTGIM-OUDXLGLTSA-N. The full InChI is InChI=1S/C36H57NO4/c1-24-21-31(3,4)16-18-36(24,15-13-29(39)41-11)19-17-32(5,6)35(10)14-12-27-33(7,8)30(40)26(23-37)22-34(27,9)28(35)20-25(2)38/h20,24,27,40H,12-19,21-22H2,1-11H3/b28-20-/t24?,27-,34-,35+,36+/m0/s1.
What are the key properties of methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate?
methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate has a molecular weight of 567.86 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-6-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxopropylidene)-3,4,4a,8-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]propanoate is sourced from PubChem (CID 126683407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).