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

C21H24O5 — CID 72979741

IUPACmethyl 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
SMILESC=C(C)C1CCC2=CC(CC(C)=Cc3cc(C(=O)OC)c(o3)C1)OC2=O
InChIInChI=1S/C21H24O5/c1-12(2)14-5-6-15-9-16(26-20(15)22)7-13(3)8-17-11-18(21(23)24-4)19(10-14)25-17/h8-9,11,14,16H,1,5-7,10H2,2-4H3
InChIKeyMBPPADJEJHCJGU-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.24
Rot. Bonds2

About 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

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 (PubChem CID 72979741) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID72979741
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl 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
SMILESC=C(C)C1CCC2=CC(CC(C)=Cc3cc(C(=O)OC)c(o3)C1)OC2=O
InChIInChI=1S/C21H24O5/c1-12(2)14-5-6-15-9-16(26-20(15)22)7-13(3)8-17-11-18(21(23)24-4)19(10-14)25-17/h8-9,11,14,16H,1,5-7,10H2,2-4H3
InChIKeyMBPPADJEJHCJGU-UHFFFAOYSA-N
XLogP4.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2Z,5S,11R,12R)-12-methoxy-3,14-dimethyl-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 135737641
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
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
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
(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
(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 162920199
[(2Z,5S,11R,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 135665597
methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 74052259
[(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
methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
CID 162994365

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CCC2=CC(CC(C)=Cc3cc(C(=O)OC)c(o3)C1)OC2=O.
What is the InChIKey of 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?
The InChIKey is MBPPADJEJHCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-12(2)14-5-6-15-9-16(26-20(15)22)7-13(3)8-17-11-18(21(23)24-4)19(10-14)25-17/h8-9,11,14,16H,1,5-7,10H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 356.42 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72979741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).