[(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

C28H38O10 — CID 163109164

IUPAC[(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
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2C([C@H](CC=C(COC(C)=O)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C28H38O10/c1-16-7-10-25-28(6,38-25)12-11-22-23(15-35-27(26(16)22)37-20(5)32)24(36-19(4)31)9-8-21(13-33-17(2)29)14-34-18(3)30/h8,15,22,24-27H,1,7,9-14H2,2-6H3/t22-,24+,25-,26+,27-,28+/m1/s1
InChIKeyGWWFQCVDLTVHBV-YBQKAXOLSA-N
MW534.60 g/mol
LogP3.68
Rot. Bonds9

About [(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

[(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 (PubChem CID 163109164) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163109164
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name[(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
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2C([C@H](CC=C(COC(C)=O)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C28H38O10/c1-16-7-10-25-28(6,38-25)12-11-22-23(15-35-27(26(16)22)37-20(5)32)24(36-19(4)31)9-8-21(13-33-17(2)29)14-34-18(3)30/h8,15,22,24-27H,1,7,9-14H2,2-6H3/t22-,24+,25-,26+,27-,28+/m1/s1
InChIKeyGWWFQCVDLTVHBV-YBQKAXOLSA-N
XLogP3.68
TPSA126.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
CID 163193644
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
CID 162947528
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2C([C@H](CC=C(COC(C)=O)COC(C)=O)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is GWWFQCVDLTVHBV-YBQKAXOLSA-N. The full InChI is InChI=1S/C28H38O10/c1-16-7-10-25-28(6,38-25)12-11-22-23(15-35-27(26(16)22)37-20(5)32)24(36-19(4)31)9-8-21(13-33-17(2)29)14-34-18(3)30/h8,15,22,24-27H,1,7,9-14H2,2-6H3/t22-,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163109164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).