[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate

C22H28O6 — CID 135845083

IUPAC[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate
SMILESC=C(C)[C@H]1Cc2oc(cc2CO)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H28O6/c1-12(2)15-8-20-16(11-23)7-17(27-20)5-13(3)6-18-10-19(22(25)28-18)21(9-15)26-14(4)24/h5,7,15,18-19,21,23H,1,6,8-11H2,2-4H3/b13-5+/t15-,18+,19?,21+/m0/s1
InChIKeySINBUGNGPWTZJF-TWCZNJGHSA-N
MW388.46 g/mol
LogP3.57
Rot. Bonds3

About [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate

[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate (PubChem CID 135845083) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate.

Molecular Properties

Compound Name[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate
PubChem CID135845083
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate
SMILESC=C(C)[C@H]1Cc2oc(cc2CO)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H28O6/c1-12(2)15-8-20-16(11-23)7-17(27-20)5-13(3)6-18-10-19(22(25)28-18)21(9-15)26-14(4)24/h5,7,15,18-19,21,23H,1,6,8-11H2,2-4H3/b13-5+/t15-,18+,19?,21+/m0/s1
InChIKeySINBUGNGPWTZJF-TWCZNJGHSA-N
XLogP3.57
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate with MolForge

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Related Compounds

(2E,5S,9S,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-7-one
CID 135722621
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135798314
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
CID 162988251
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 24939567
tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 10571207
ethyl (2Z,5R,10S)-3-methyl-10-prop-1-en-2-yl-5-(2,2,2-trifluoroacetyl)oxy-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 10993846
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658673
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 163046380
2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid
CID 139540688

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate?
The IUPAC name of [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate (CID 135845083) is [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate.
What is the SMILES notation for [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate?
The canonical SMILES for [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate is C=C(C)[C@H]1Cc2oc(cc2CO)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@H](OC(C)=O)C1.
What is the InChIKey of [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate?
The InChIKey is SINBUGNGPWTZJF-TWCZNJGHSA-N. The full InChI is InChI=1S/C22H28O6/c1-12(2)15-8-20-16(11-23)7-17(27-20)5-13(3)6-18-10-19(22(25)28-18)21(9-15)26-14(4)24/h5,7,15,18-19,21,23H,1,6,8-11H2,2-4H3/b13-5+/t15-,18+,19?,21+/m0/s1.
What are the key properties of [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate?
[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate is sourced from PubChem (CID 135845083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).