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

C19H24O5 — CID 101036106

IUPAC(1S,3S,9R,13S)-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]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O
InChIInChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17+,19+/m1/s1
InChIKeyFDEJGIMXMYCYBJ-JPFBJGCUSA-N
MW332.40 g/mol
LogP2.68
Rot. Bonds1

About (1S,3S,9R,13S)-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,3S,9R,13S)-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 101036106) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,3S,9R,13S)-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,3S,9R,13S)-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 CID101036106
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,3S,9R,13S)-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]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O
InChIInChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17+,19+/m1/s1
InChIKeyFDEJGIMXMYCYBJ-JPFBJGCUSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3S,9R,13S)-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,3S,9R,13S)-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 101036106) is (1S,3S,9R,13S)-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,3S,9R,13S)-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,3S,9R,13S)-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]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O.
What is the InChIKey of (1S,3S,9R,13S)-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 FDEJGIMXMYCYBJ-JPFBJGCUSA-N. The full InChI is InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17+,19+/m1/s1.
What are the key properties of (1S,3S,9R,13S)-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,3S,9R,13S)-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 332.40 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9R,13S)-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 101036106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).