[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate

C26H34O11 — CID 24862285

IUPAC[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H]1O
InChIInChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(30)23(5)9-8-17(34-14(3)28)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20-,21+,23+,24-,25+,26+/m1/s1
InChIKeyVTOQVTKIZWJWGX-IUTLRFKRSA-N
MW522.55 g/mol
LogP0.89
Rot. Bonds3

About [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate

[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (PubChem CID 24862285) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
PubChem CID24862285
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H]1O
InChIInChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(30)23(5)9-8-17(34-14(3)28)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20-,21+,23+,24-,25+,26+/m1/s1
InChIKeyVTOQVTKIZWJWGX-IUTLRFKRSA-N
XLogP0.89
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate (CID 24862285) is [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate is CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H]1O.
What is the InChIKey of [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
The InChIKey is VTOQVTKIZWJWGX-IUTLRFKRSA-N. The full InChI is InChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(30)23(5)9-8-17(34-14(3)28)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20-,21+,23+,24-,25+,26+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate?
[(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate has a molecular weight of 522.55 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R,8S,9S,10R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate is sourced from PubChem (CID 24862285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).