[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

C21H30O7 — CID 162911191

IUPAC[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O7/c1-11(2)18(22)27-15-9-20(5)16(24-6)10-21(25-7,28-20)12(3)8-14-17(15)13(4)19(23)26-14/h8,11,14-17H,4,9-10H2,1-3,5-7H3/t14-,15-,16+,17+,20+,21+/m1/s1
InChIKeyCKIYXPLLXPJWGV-JBXXBSONSA-N
MW394.46 g/mol
LogP2.54
Rot. Bonds4

About [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (PubChem CID 162911191) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
PubChem CID162911191
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O7/c1-11(2)18(22)27-15-9-20(5)16(24-6)10-21(25-7,28-20)12(3)8-14-17(15)13(4)19(23)26-14/h8,11,14-17H,4,9-10H2,1-3,5-7H3/t14-,15-,16+,17+,20+,21+/m1/s1
InChIKeyCKIYXPLLXPJWGV-JBXXBSONSA-N
XLogP2.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate with MolForge

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Related Compounds

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Tirotundin
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[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099939
Niveusin B
CID 15690480
(3,8-Dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl) acetate
CID 95587
4,5-Dihydroniveusin A
CID 131751333
[(1S,2R,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 44383511
[(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 137650448
bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate
CID 121390724
4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonyloxy]butyl [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 121390738
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
CID 11222133

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (CID 162911191) is [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](OC)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The InChIKey is CKIYXPLLXPJWGV-JBXXBSONSA-N. The full InChI is InChI=1S/C21H30O7/c1-11(2)18(22)27-15-9-20(5)16(24-6)10-21(25-7,28-20)12(3)8-14-17(15)13(4)19(23)26-14/h8,11,14-17H,4,9-10H2,1-3,5-7H3/t14-,15-,16+,17+,20+,21+/m1/s1.
What are the key properties of [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate has a molecular weight of 394.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is sourced from PubChem (CID 162911191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).