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

C32H47NO4 — CID 118963546

IUPACtrans-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
SMILESCOC(=O)[C@@]1(C)CCC(C)(C)CCC[C@](C)([C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CC1
InChIInChI=1S/C32H47NO4/c1-22(34)18-26-31(6)20-23(21-33)25(35)19-24(31)10-13-32(26,7)30(5)12-9-11-28(2,3)14-15-29(4,16-17-30)27(36)37-8/h18,20,24H,9-17,19H2,1-8H3/b26-18-/t24-,29-,30-,31-,32+/m0/s1
InChIKeyKORALHNQKLAODY-PZDBIYARSA-N
MW509.73 g/mol
LogP7.30
Rot. Bonds3

About 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

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 (PubChem CID 118963546) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-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
PubChem CID118963546
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Nametrans-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
SMILESCOC(=O)[C@@]1(C)CCC(C)(C)CCC[C@](C)([C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CC1
InChIInChI=1S/C32H47NO4/c1-22(34)18-26-31(6)20-23(21-33)25(35)19-24(31)10-13-32(26,7)30(5)12-9-11-28(2,3)14-15-29(4,16-17-30)27(36)37-8/h18,20,24H,9-17,19H2,1-8H3/b26-18-/t24-,29-,30-,31-,32+/m0/s1
InChIKeyKORALHNQKLAODY-PZDBIYARSA-N
XLogP7.30
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)CCC(C)(C)CCC[C@](C)([C@]2(C)CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)/C2=C/C(C)=O)CC1.
What is the InChIKey of 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?
The InChIKey is KORALHNQKLAODY-PZDBIYARSA-N. The full InChI is InChI=1S/C32H47NO4/c1-22(34)18-26-31(6)20-23(21-33)25(35)19-24(31)10-13-32(26,7)30(5)12-9-11-28(2,3)14-15-29(4,16-17-30)27(36)37-8/h18,20,24H,9-17,19H2,1-8H3/b26-18-/t24-,29-,30-,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.73 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118963546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).