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

C32H47NO4 — CID 118963482

IUPACmethyl (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
SMILESCOC(=O)[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C
InChIInChI=1S/C32H47NO4/c1-21-18-28(3,4)12-14-32(21,27(36)37-9)15-13-29(5,6)31(8)11-10-24-17-25(35)23(20-33)19-30(24,7)26(31)16-22(2)34/h16,19,21,24H,10-15,17-18H2,1-9H3/b26-16-/t21?,24-,30-,31+,32-/m0/s1
InChIKeyATYHFRFXHHYRIK-LTNIDMNASA-N
MW509.73 g/mol
LogP7.16
Rot. Bonds6

About 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

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 (PubChem CID 118963482) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118963482
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C
InChIInChI=1S/C32H47NO4/c1-21-18-28(3,4)12-14-32(21,27(36)37-9)15-13-29(5,6)31(8)11-10-24-17-25(35)23(20-33)19-30(24,7)26(31)16-22(2)34/h16,19,21,24H,10-15,17-18H2,1-9H3/b26-16-/t21?,24-,30-,31+,32-/m0/s1
InChIKeyATYHFRFXHHYRIK-LTNIDMNASA-N
XLogP7.16
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

trans-methyl (1S,4S)-4-[(1Z,2S,4aS,8aR)-7-cyano-2,8a-dimethyl-6-oxo-1-(2-oxopropylidene)-3,4,4a,5-tetrahydronaphthalen-2-yl]-1,4,8,8-tetramethylcyclodecane-1-carboxylate
CID 118963546
(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
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
(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
(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
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
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
CID 138568131
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
methyl 3-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)propanoate
CID 138567943
methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
CID 138567965
(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
[(2S)-2-[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]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
CID 130426667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(CCC(C)(C)[C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CCC(C)(C)CC1C.
What is the InChIKey of 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?
The InChIKey is ATYHFRFXHHYRIK-LTNIDMNASA-N. The full InChI is InChI=1S/C32H47NO4/c1-21-18-28(3,4)12-14-32(21,27(36)37-9)15-13-29(5,6)31(8)11-10-24-17-25(35)23(20-33)19-30(24,7)26(31)16-22(2)34/h16,19,21,24H,10-15,17-18H2,1-9H3/b26-16-/t21?,24-,30-,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.73 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118963482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).