(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate

C34H46O13 — CID 73059424

IUPAC(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
SMILESCCCC(=O)OC1C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)=CCC(OC(C)=O)C2(C)C(OC(C)=O)C1OC(=O)CCC
InChIInChI=1S/C34H46O13/c1-10-12-24(38)45-27-18(4)16-23-34(33(9,47-34)31(40)44-23)29(42-20(6)36)26-17(3)14-15-22(41-19(5)35)32(26,8)30(43-21(7)37)28(27)46-25(39)13-11-2/h14,16,22-23,26-30H,10-13,15H2,1-9H3
InChIKeyGBCBINOVRJNUFM-UHFFFAOYSA-N
MW662.73 g/mol
LogP3.59
Rot. Bonds9

About (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate

(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate (PubChem CID 73059424) has the molecular formula C34H46O13 and a molecular weight of 662.73 g/mol. Its IUPAC name is (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate.

Molecular Properties

Compound Name(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
PubChem CID73059424
Molecular FormulaC34H46O13
Molecular Weight662.73 g/mol
Exact Mass662.29
IUPAC Name(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
SMILESCCCC(=O)OC1C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)=CCC(OC(C)=O)C2(C)C(OC(C)=O)C1OC(=O)CCC
InChIInChI=1S/C34H46O13/c1-10-12-24(38)45-27-18(4)16-23-34(33(9,47-34)31(40)44-23)29(42-20(6)36)26-17(3)14-15-22(41-19(5)35)32(26,8)30(43-21(7)37)28(27)46-25(39)13-11-2/h14,16,22-23,26-30H,10-13,15H2,1-9H3
InChIKeyGBCBINOVRJNUFM-UHFFFAOYSA-N
XLogP3.59
TPSA170.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73003066
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 177414022
(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
CID 162867874
[(1S,2S,3S,4R,5R,8S,9R,10S,11S,12Z,14S,17R)-2,5-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 11421689
[(1S,2S,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,5,7,9-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 162899881
[(1S,2R,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,7,9-triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 10817289
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
[(1S,3S,5R,8S,9Z,13R,14S,15S,17R,19S)-2,15-diacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate
CID 177479728
[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
CID 177469930
[(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] butanoate
CID 44584463

Frequently Asked Questions

What is the IUPAC name of (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?
The IUPAC name of (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate (CID 73059424) is (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate.
What is the SMILES notation for (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?
The canonical SMILES for (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate is CCCC(=O)OC1C(C)=CC2OC(=O)C3(C)OC23C(OC(C)=O)C2C(C)=CCC(OC(C)=O)C2(C)C(OC(C)=O)C1OC(=O)CCC.
What is the InChIKey of (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?
The InChIKey is GBCBINOVRJNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O13/c1-10-12-24(38)45-27-18(4)16-23-34(33(9,47-34)31(40)44-23)29(42-20(6)36)26-17(3)14-15-22(41-19(5)35)32(26,8)30(43-21(7)37)28(27)46-25(39)13-11-2/h14,16,22-23,26-30H,10-13,15H2,1-9H3.
What are the key properties of (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate?
(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate has a molecular weight of 662.73 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate is sourced from PubChem (CID 73059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).