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

C18H22O6 — CID 101222665

IUPAC(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
SMILESC=C(C)[C@@H]1C/C=C2/C(=O)O[C@@H](C[C@@H]3CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O
InChIInChI=1S/C18H22O6/c1-9(2)10-3-4-13-17(21)16(24-18(13)22)8-12-7-14(20)15(23-12)6-11(19)5-10/h4,10,12,15-17,21H,1,3,5-8H2,2H3/b13-4+/t10-,12+,15+,16+,17+/m1/s1
InChIKeyPOAZYRAHXVLQMG-YFTZIKLHSA-N
MW334.37 g/mol
LogP1.26
Rot. Bonds1

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

(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione (PubChem CID 101222665) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione.

Molecular Properties

Compound Name(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
PubChem CID101222665
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
SMILESC=C(C)[C@@H]1C/C=C2/C(=O)O[C@@H](C[C@@H]3CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O
InChIInChI=1S/C18H22O6/c1-9(2)10-3-4-13-17(21)16(24-18(13)22)8-12-7-14(20)15(23-12)6-11(19)5-10/h4,10,12,15-17,21H,1,3,5-8H2,2H3/b13-4+/t10-,12+,15+,16+,17+/m1/s1
InChIKeyPOAZYRAHXVLQMG-YFTZIKLHSA-N
XLogP1.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3R,6E,9S,13S,17R)-17-hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione
CID 162852313
[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
CID 162888461
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
5-oxabicyclo[2.1.1]hexan-2-one
CID 171036086
1-[(4S)-4-prop-1-en-2-ylcyclopenten-1-yl]ethanone
CID 45085864
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
[(4R)-4-prop-1-en-2-ylcyclopenten-1-yl]methanol
CID 102093569
(1R,5R,7R,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 102591096
methane;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trans-(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 160936177
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135941165
(1R,4R,6S,9S,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135921122

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione?
The IUPAC name of (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione (CID 101222665) is (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione.
What is the SMILES notation for (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione?
The canonical SMILES for (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione is C=C(C)[C@@H]1C/C=C2/C(=O)O[C@@H](C[C@@H]3CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O.
What is the InChIKey of (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione?
The InChIKey is POAZYRAHXVLQMG-YFTZIKLHSA-N. The full InChI is InChI=1S/C18H22O6/c1-9(2)10-3-4-13-17(21)16(24-18(13)22)8-12-7-14(20)15(23-12)6-11(19)5-10/h4,10,12,15-17,21H,1,3,5-8H2,2H3/b13-4+/t10-,12+,15+,16+,17+/m1/s1.
What are the key properties of (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione?
(1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione has a molecular weight of 334.37 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6E,9R,13S,17S)-17-hydroxy-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione is sourced from PubChem (CID 101222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).