[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate

C26H30O7 — CID 85301980

IUPAC[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
SMILESC#CC1CC2OC23C(=C)C2C(OC(=O)C=CC2(C)C2CC(=O)OC2(C)C)C(OC(C)=O)C13C
InChIInChI=1S/C26H30O7/c1-8-15-11-17-26(32-17)13(2)20-21(22(25(15,26)7)30-14(3)27)31-18(28)9-10-24(20,6)16-12-19(29)33-23(16,4)5/h1,9-10,15-17,20-22H,2,11-12H2,3-7H3
InChIKeyYFCUVAYFQIBMMW-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.73
Rot. Bonds2

About [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate

[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate (PubChem CID 85301980) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate.

Molecular Properties

Compound Name[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
PubChem CID85301980
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
SMILESC#CC1CC2OC23C(=C)C2C(OC(=O)C=CC2(C)C2CC(=O)OC2(C)C)C(OC(C)=O)C13C
InChIInChI=1S/C26H30O7/c1-8-15-11-17-26(32-17)13(2)20-21(22(25(15,26)7)30-14(3)27)31-18(28)9-10-24(20,6)16-12-19(29)33-23(16,4)5/h1,9-10,15-17,20-22H,2,11-12H2,3-7H3
InChIKeyYFCUVAYFQIBMMW-UHFFFAOYSA-N
XLogP2.73
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate with MolForge

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Related Compounds

[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
CID 11135190
methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
CID 177401597
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162983400
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4S)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162983399
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24770858
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 6326189
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24763740
[(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162993854
[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
CID 56969556
[(1R,2S,4S,6R,8R,9R,10R,11S,13R,17S,22R)-8-(furan-3-yl)-1,9,17-trimethyl-3-methylidene-15,20-dioxo-5,12,16,19-tetraoxahexacyclo[11.9.0.02,11.04,6.04,9.017,22]docosan-10-yl] formate
CID 162864634
1-acetyloxy-6-(5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl)-3-(furan-3-yl)-7a-hydroxy-4-(2-hydroxy-3-methylpentanoyl)oxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroindene-5-carboxylic acid
CID 163100287

Frequently Asked Questions

What is the IUPAC name of [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The IUPAC name of [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate (CID 85301980) is [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate.
What is the SMILES notation for [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The canonical SMILES for [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate is C#CC1CC2OC23C(=C)C2C(OC(=O)C=CC2(C)C2CC(=O)OC2(C)C)C(OC(C)=O)C13C.
What is the InChIKey of [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The InChIKey is YFCUVAYFQIBMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-8-15-11-17-26(32-17)13(2)20-21(22(25(15,26)7)30-14(3)27)31-18(28)9-10-24(20,6)16-12-19(29)33-23(16,4)5/h1,9-10,15-17,20-22H,2,11-12H2,3-7H3.
What are the key properties of [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate has a molecular weight of 454.52 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate is sourced from PubChem (CID 85301980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).