methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

C23H35NO5 — CID 11407076

IUPACmethyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESC=C1CC[C@@H]2[C@](C)(CC/C(=N\O)[C@@]2(C)COC(C)=O)[C@H]1CC/C(C)=C/C(=O)OC
InChIInChI=1S/C23H35NO5/c1-15(13-21(26)28-6)7-9-18-16(2)8-10-19-22(18,4)12-11-20(24-27)23(19,5)14-29-17(3)25/h13,18-19,27H,2,7-12,14H2,1,3-6H3/b15-13+,24-20+/t18-,19+,22+,23-/m0/s1
InChIKeyZCHNXDZVCNXXMZ-NODMNPCASA-N
MW405.54 g/mol
LogP4.67
Rot. Bonds6

About methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 11407076) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID11407076
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Namemethyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESC=C1CC[C@@H]2[C@](C)(CC/C(=N\O)[C@@]2(C)COC(C)=O)[C@H]1CC/C(C)=C/C(=O)OC
InChIInChI=1S/C23H35NO5/c1-15(13-21(26)28-6)7-9-18-16(2)8-10-19-22(18,4)12-11-20(24-27)23(19,5)14-29-17(3)25/h13,18-19,27H,2,7-12,14H2,1,3-6H3/b15-13+,24-20+/t18-,19+,22+,23-/m0/s1
InChIKeyZCHNXDZVCNXXMZ-NODMNPCASA-N
XLogP4.67
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Related Compounds

4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
CID 163030775
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate
CID 11566242
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
[(1R,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (3S)-5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylpentanoate
CID 162906280
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162897016
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 6440360
methyl 5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129316964
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 177409564

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (CID 11407076) is methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is C=C1CC[C@@H]2[C@](C)(CC/C(=N\O)[C@@]2(C)COC(C)=O)[C@H]1CC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is ZCHNXDZVCNXXMZ-NODMNPCASA-N. The full InChI is InChI=1S/C23H35NO5/c1-15(13-21(26)28-6)7-9-18-16(2)8-10-19-22(18,4)12-11-20(24-27)23(19,5)14-29-17(3)25/h13,18-19,27H,2,7-12,14H2,1,3-6H3/b15-13+,24-20+/t18-,19+,22+,23-/m0/s1.
What are the key properties of methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 405.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 11407076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).