[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate

C29H43NO3 — CID 101422942

IUPAC[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@H]1[C@@H](OC(=O)/C=C(/C)N1CCCCC1)[C@]2(C=O)CCC=C(C)C
InChIInChI=1S/C29H43NO3/c1-21(2)11-10-16-29(20-31)25-15-14-22(3)12-9-13-23(4)27(25)28(29)33-26(32)19-24(5)30-17-7-6-8-18-30/h11-12,19-20,25,27-28H,4,6-10,13-18H2,1-3,5H3/b22-12-,24-19-/t25-,27-,28+,29-/m0/s1
InChIKeyDNVWLWCRYMRHFT-GJIZXTGHSA-N
MW453.67 g/mol
LogP6.54
Rot. Bonds7

About [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate

[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate (PubChem CID 101422942) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate
PubChem CID101422942
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@H]1[C@@H](OC(=O)/C=C(/C)N1CCCCC1)[C@]2(C=O)CCC=C(C)C
InChIInChI=1S/C29H43NO3/c1-21(2)11-10-16-29(20-31)25-15-14-22(3)12-9-13-23(4)27(25)28(29)33-26(32)19-24(5)30-17-7-6-8-18-30/h11-12,19-20,25,27-28H,4,6-10,13-18H2,1-3,5H3/b22-12-,24-19-/t25-,27-,28+,29-/m0/s1
InChIKeyDNVWLWCRYMRHFT-GJIZXTGHSA-N
XLogP6.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate with MolForge

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Related Compounds

(1R,3Z,7Z,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carbaldehyde
CID 102131372
(1R,2Z,6Z,10S,11R)-3,7,11-trimethyl-11-(4-methylpent-3-enyl)bicyclo[8.1.0]undeca-2,6-diene
CID 171666172
1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-1-one
CID 74076151
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74052489
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid
CID 72668131
(8R)-1,5-dimethyl-8-(6-methylhepta-2,5-dien-2-yl)cyclodeca-1,5-diene
CID 162972560
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
N-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]formamide
CID 25104904
(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
CID 163041881
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
CID 11737109

Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate?
The IUPAC name of [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate (CID 101422942) is [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate.
What is the SMILES notation for [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate?
The canonical SMILES for [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate is C=C1CC/C=C(/C)CC[C@H]2[C@H]1[C@@H](OC(=O)/C=C(/C)N1CCCCC1)[C@]2(C=O)CCC=C(C)C.
What is the InChIKey of [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate?
The InChIKey is DNVWLWCRYMRHFT-GJIZXTGHSA-N. The full InChI is InChI=1S/C29H43NO3/c1-21(2)11-10-16-29(20-31)25-15-14-22(3)12-9-13-23(4)27(25)28(29)33-26(32)19-24(5)30-17-7-6-8-18-30/h11-12,19-20,25,27-28H,4,6-10,13-18H2,1-3,5H3/b22-12-,24-19-/t25-,27-,28+,29-/m0/s1.
What are the key properties of [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate?
[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate has a molecular weight of 453.67 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate is sourced from PubChem (CID 101422942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).