[(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

C24H34O6 — CID 10070657

IUPAC[(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
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(C(CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14(2)7-9-20(28-16(4)25)19-13-27-23(29-17(5)26)22-15(3)8-10-21-24(6,30-21)12-11-18(19)22/h7,13,18,20-23H,3,8-12H2,1-2,4-6H3/t18-,20?,21+,22+,23+,24+/m1/s1
InChIKeyPZLQIZLLFYIJLW-JYFYRQPCSA-N
MW418.53 g/mol
LogP4.60
Rot. Bonds5

About [(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

[(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 (PubChem CID 10070657) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10070657
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(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
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(C(CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14(2)7-9-20(28-16(4)25)19-13-27-23(29-17(5)26)22-15(3)8-10-21-24(6,30-21)12-11-18(19)22/h7,13,18,20-23H,3,8-12H2,1-2,4-6H3/t18-,20?,21+,22+,23+,24+/m1/s1
InChIKeyPZLQIZLLFYIJLW-JYFYRQPCSA-N
XLogP4.60
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
CID 158921090
[(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
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
CID 162931128
[(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
[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
[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
(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 163022424
[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 53380410
[(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
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(C(CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is PZLQIZLLFYIJLW-JYFYRQPCSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(2)7-9-20(28-16(4)25)19-13-27-23(29-17(5)26)22-15(3)8-10-21-24(6,30-21)12-11-18(19)22/h7,13,18,20-23H,3,8-12H2,1-2,4-6H3/t18-,20?,21+,22+,23+,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10070657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).