methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate

C23H32O6 — CID 11014966

IUPACmethyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate
SMILESC=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@]13C)C(=O)O[C@@]4(CC(=O)OC)OC
InChIInChI=1S/C23H32O6/c1-14-8-7-10-23-20(14,3)11-9-15(2)21(23,4)12-16-18(28-23)22(27-6,29-19(16)25)13-17(24)26-5/h15H,1,7-13H2,2-6H3/t15-,20+,21+,22+,23-/m0/s1
InChIKeyIFHCIGWAGHBGMM-MJVSKNTISA-N
MW404.50 g/mol
LogP4.04
Rot. Bonds3

About methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate

methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate (PubChem CID 11014966) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate
PubChem CID11014966
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate
SMILESC=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@]13C)C(=O)O[C@@]4(CC(=O)OC)OC
InChIInChI=1S/C23H32O6/c1-14-8-7-10-23-20(14,3)11-9-15(2)21(23,4)12-16-18(28-23)22(27-6,29-19(16)25)13-17(24)26-5/h15H,1,7-13H2,2-6H3/t15-,20+,21+,22+,23-/m0/s1
InChIKeyIFHCIGWAGHBGMM-MJVSKNTISA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate?
The IUPAC name of methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate (CID 11014966) is methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate?
The canonical SMILES for methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate is C=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@]13C)C(=O)O[C@@]4(CC(=O)OC)OC.
What is the InChIKey of methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate?
The InChIKey is IFHCIGWAGHBGMM-MJVSKNTISA-N. The full InChI is InChI=1S/C23H32O6/c1-14-8-7-10-23-20(14,3)11-9-15(2)21(23,4)12-16-18(28-23)22(27-6,29-19(16)25)13-17(24)26-5/h15H,1,7-13H2,2-6H3/t15-,20+,21+,22+,23-/m0/s1.
What are the key properties of methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate?
methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate has a molecular weight of 404.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate is sourced from PubChem (CID 11014966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).