[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate

C26H34O8 — CID 74051778

IUPAC[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC(=O)C=C(C)CCC2C(C(OC(C)=O)C(C=C(C)C)OC(C)=O)=COC(OC(C)=O)C12
InChIInChI=1S/C26H34O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,21,23-26H,4,8-9,12H2,1-3,5-7H3
InChIKeyIIEKBQALFAQZCC-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.11
Rot. Bonds6

About [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate

[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 74051778) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID74051778
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC(=O)C=C(C)CCC2C(C(OC(C)=O)C(C=C(C)C)OC(C)=O)=COC(OC(C)=O)C12
InChIInChI=1S/C26H34O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,21,23-26H,4,8-9,12H2,1-3,5-7H3
InChIKeyIIEKBQALFAQZCC-UHFFFAOYSA-N
XLogP4.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
CID 74051779
[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429
[(1R,4aS,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 44605892
[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
CID 162819062
[(E)-5-[(1R,4aS,7E,10R,11aR)-1-acetyloxy-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 22832328
[(1R,2S,4R,6S,7S,10S,14R)-2,7-bis(chloromethyl)-11-(1,2-diacetyloxy-4-methylpent-3-enyl)-2,7-dihydroxy-5,13-dioxatricyclo[8.4.0.04,6]tetradec-11-en-14-yl] acetate
CID 23425973
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
CID 162924672
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74052489
[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 74051778) is [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C1CC(=O)C=C(C)CCC2C(C(OC(C)=O)C(C=C(C)C)OC(C)=O)=COC(OC(C)=O)C12.
What is the InChIKey of [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is IIEKBQALFAQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,21,23-26H,4,8-9,12H2,1-3,5-7H3.
What are the key properties of [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 74051778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).