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

C37H57NO4 — CID 126683459

IUPACmethyl (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
SMILESCCCC(C)(C)CC[C@](C)(/C=C/C(=O)OC)CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O
InChIInChI=1S/C37H57NO4/c1-13-16-32(3,4)19-21-35(9,17-15-30(40)42-12)22-20-33(5,6)37(11)18-14-28-34(7,8)31(41)27(25-38)24-36(28,10)29(37)23-26(2)39/h15,17,23-24,28H,13-14,16,18-22H2,1-12H3/b17-15+,29-23-/t28-,35-,36-,37+/m0/s1
InChIKeyCVDWLNPQNUWOLG-WDDRPFERSA-N
MW579.87 g/mol
LogP9.13
Rot. Bonds12

About 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

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 (PubChem CID 126683459) has the molecular formula C37H57NO4 and a molecular weight of 579.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126683459
Molecular FormulaC37H57NO4
Molecular Weight579.87 g/mol
Exact Mass579.43
IUPAC Namemethyl (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
SMILESCCCC(C)(C)CC[C@](C)(/C=C/C(=O)OC)CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O
InChIInChI=1S/C37H57NO4/c1-13-16-32(3,4)19-21-35(9,17-15-30(40)42-12)22-20-33(5,6)37(11)18-14-28-34(7,8)31(41)27(25-38)24-36(28,10)29(37)23-26(2)39/h15,17,23-24,28H,13-14,16,18-22H2,1-12H3/b17-15+,29-23-/t28-,35-,36-,37+/m0/s1
InChIKeyCVDWLNPQNUWOLG-WDDRPFERSA-N
XLogP9.13
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
(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
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
N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
CID 118296864
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
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 90249267
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 126683438
(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
CID 178062986
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)(C)CC[C@](C)(/C=C/C(=O)OC)CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O.
What is the InChIKey of 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?
The InChIKey is CVDWLNPQNUWOLG-WDDRPFERSA-N. The full InChI is InChI=1S/C37H57NO4/c1-13-16-32(3,4)19-21-35(9,17-15-30(40)42-12)22-20-33(5,6)37(11)18-14-28-34(7,8)31(41)27(25-38)24-36(28,10)29(37)23-26(2)39/h15,17,23-24,28H,13-14,16,18-22H2,1-12H3/b17-15+,29-23-/t28-,35-,36-,37+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.87 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126683459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).