[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

C21H32O6 — CID 163011911

IUPAC[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(OCC)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H32O6/c1-7-24-21-9-8-20(6,27-21)11-16(26-18(22)12(2)3)17-14(5)19(23)25-15(17)10-13(21)4/h12-13,15-17H,5,7-11H2,1-4,6H3/t13-,15+,16+,17-,20+,21-/m0/s1
InChIKeyCASQLMHFEQKREM-KESHLRAWSA-N
MW380.48 g/mol
LogP3.38
Rot. Bonds4

About [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (PubChem CID 163011911) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
PubChem CID163011911
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(OCC)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H32O6/c1-7-24-21-9-8-20(6,27-21)11-16(26-18(22)12(2)3)17-14(5)19(23)25-15(17)10-13(21)4/h12-13,15-17H,5,7-11H2,1-4,6H3/t13-,15+,16+,17-,20+,21-/m0/s1
InChIKeyCASQLMHFEQKREM-KESHLRAWSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 132587031
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate
CID 163004089
(8,9-diacetyloxy-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-methylpropanoate
CID 14543644
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-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-methylpropanoate
CID 56599133
[(3R,7R,9R,10R,11R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl] 2-methylpropanoate
CID 102296036
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(1R,2Z,4S,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 89163803
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (CID 163011911) is [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(OCC)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The InChIKey is CASQLMHFEQKREM-KESHLRAWSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-24-21-9-8-20(6,27-21)11-16(26-18(22)12(2)3)17-14(5)19(23)25-15(17)10-13(21)4/h12-13,15-17H,5,7-11H2,1-4,6H3/t13-,15+,16+,17-,20+,21-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate has a molecular weight of 380.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is sourced from PubChem (CID 163011911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).