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

C19H24O6 — CID 46888449

IUPAC(1S,3R,7S,9S,13S)-7-hydroxy-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](O)C1
InChIInChI=1S/C19H24O6/c1-10(2)11-4-12(20)6-17-16(22)9-19(3,25-17)8-13-7-14(15(21)5-11)18(23)24-13/h7,11,13,15,17,21H,1,4-6,8-9H2,2-3H3/t11-,13+,15+,17+,19+/m1/s1
InChIKeyQDMRQKFXHGJLIZ-BOFVXQRXSA-N
MW348.40 g/mol
LogP1.65
Rot. Bonds1

About (1S,3R,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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 46888449) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,3R,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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 CID46888449
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,3R,7S,9S,13S)-7-hydroxy-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](O)C1
InChIInChI=1S/C19H24O6/c1-10(2)11-4-12(20)6-17-16(22)9-19(3,25-17)8-13-7-14(15(21)5-11)18(23)24-13/h7,11,13,15,17,21H,1,4-6,8-9H2,2-3H3/t11-,13+,15+,17+,19+/m1/s1
InChIKeyQDMRQKFXHGJLIZ-BOFVXQRXSA-N
XLogP1.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
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,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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 46888449) is (1S,3R,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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](O)C1.
What is the InChIKey of (1S,3R,7S,9S,13S)-7-hydroxy-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 QDMRQKFXHGJLIZ-BOFVXQRXSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)11-4-12(20)6-17-16(22)9-19(3,25-17)8-13-7-14(15(21)5-11)18(23)24-13/h7,11,13,15,17,21H,1,4-6,8-9H2,2-3H3/t11-,13+,15+,17+,19+/m1/s1.
What are the key properties of (1S,3R,7S,9S,13S)-7-hydroxy-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,7S,9S,13S)-7-hydroxy-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 348.40 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,9S,13S)-7-hydroxy-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 46888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).