(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione

C20H26O6 — CID 11078957

IUPAC(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
SMILESC=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@H](OC)C1
InChIInChI=1S/C20H26O6/c1-11(2)12-5-13(21)7-18-16(22)10-20(3,26-18)9-14-8-15(19(23)25-14)17(6-12)24-4/h8,12,14,17-18H,1,5-7,9-10H2,2-4H3/t12-,14+,17-,18+,20+/m1/s1
InChIKeyZLDOSIVXLFPCIZ-JGVCLGMGSA-N
MW362.42 g/mol
LogP2.31
Rot. Bonds2

About (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione

(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione (PubChem CID 11078957) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione.

Molecular Properties

Compound Name(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
PubChem CID11078957
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
SMILESC=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@H](OC)C1
InChIInChI=1S/C20H26O6/c1-11(2)12-5-13(21)7-18-16(22)10-20(3,26-18)9-14-8-15(19(23)25-14)17(6-12)24-4/h8,12,14,17-18H,1,5-7,9-10H2,2-4H3/t12-,14+,17-,18+,20+/m1/s1
InChIKeyZLDOSIVXLFPCIZ-JGVCLGMGSA-N
XLogP2.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione?
The IUPAC name of (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione (CID 11078957) is (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione.
What is the SMILES notation for (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione?
The canonical SMILES for (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione is C=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@H](OC)C1.
What is the InChIKey of (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione?
The InChIKey is ZLDOSIVXLFPCIZ-JGVCLGMGSA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)12-5-13(21)7-18-16(22)10-20(3,26-18)9-14-8-15(19(23)25-14)17(6-12)24-4/h8,12,14,17-18H,1,5-7,9-10H2,2-4H3/t12-,14+,17-,18+,20+/m1/s1.
What are the key properties of (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione?
(1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione has a molecular weight of 362.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione is sourced from PubChem (CID 11078957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).