[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate

C30H42O7 — CID 163073455

IUPAC[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC1(C)C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C2(C)C3C(=O)CC(C)C2C31
InChIInChI=1S/C30H42O7/c1-10-16(4)26(32)35-15-29(8)21(36-27(33)17(5)11-2)14-22(37-28(34)18(6)12-3)30(9)23-19(7)13-20(31)24(30)25(23)29/h10-12,19,21-25H,13-15H2,1-9H3
InChIKeyPDGKVVODDUICHR-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.14
Rot. Bonds7

About [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate

[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate (PubChem CID 163073455) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate
PubChem CID163073455
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC1(C)C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C2(C)C3C(=O)CC(C)C2C31
InChIInChI=1S/C30H42O7/c1-10-16(4)26(32)35-15-29(8)21(36-27(33)17(5)11-2)14-22(37-28(34)18(6)12-3)30(9)23-19(7)13-20(31)24(30)25(23)29/h10-12,19,21-25H,13-15H2,1-9H3
InChIKeyPDGKVVODDUICHR-UHFFFAOYSA-N
XLogP5.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-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

[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
CID 162873279
[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
CID 163026177
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
CID 163057618
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162900526
[(1R,3R,4R,4aR,5R,7S,8S,8aS)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 162969927
[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
CID 162850020
[(1S,4S,5R,6R,9S,10R,11R,12R,14R)-7,11-bis(acetyloxymethyl)-4,5-dihydroxy-3,11,14-trimethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 46853933
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
CID 162950630

Frequently Asked Questions

What is the IUPAC name of [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate?
The IUPAC name of [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate (CID 163073455) is [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate.
What is the SMILES notation for [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate?
The canonical SMILES for [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC1(C)C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C2(C)C3C(=O)CC(C)C2C31.
What is the InChIKey of [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate?
The InChIKey is PDGKVVODDUICHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7/c1-10-16(4)26(32)35-15-29(8)21(36-27(33)17(5)11-2)14-22(37-28(34)18(6)12-3)30(9)23-19(7)13-20(31)24(30)25(23)29/h10-12,19,21-25H,13-15H2,1-9H3.
What are the key properties of [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate?
[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate has a molecular weight of 514.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 163073455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).