[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate

About [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate

[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate (PubChem CID 162852069) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate.

Molecular Properties

Compound Name	[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate
PubChem CID	162852069
Molecular Formula	C26H34O10
Molecular Weight	506.55 g/mol
Exact Mass	506.22
IUPAC Name	[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate
SMILES	CC(=O)O[C@H]1/C=C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@@]21C
InChI	InChI=1S/C26H34O10/c1-12-8-9-18(32-14(3)27)24(6)19(33-15(4)28)11-17(30)13(2)21(24)22(34-16(5)29)26-20(10-12)35-23(31)25(26,7)36-26/h8-10,13,17-22,30H,11H2,1-7H3/b9-8+,12-10-/t13-,17-,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
InChIKey	MXXHKWZVOSGMNK-CYKCTKHXSA-N
XLogP	1.77
TPSA	137.96 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate?

The IUPAC name of [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate (CID 162852069) is [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate.

What is the SMILES notation for [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate?

The canonical SMILES for [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate is CC(=O)O[C@H]1/C=C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@@]21C.

What is the InChIKey of [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate?

The InChIKey is MXXHKWZVOSGMNK-CYKCTKHXSA-N. The full InChI is InChI=1S/C26H34O10/c1-12-8-9-18(32-14(3)27)24(6)19(33-15(4)28)11-17(30)13(2)21(24)22(34-16(5)29)26-20(10-12)35-23(31)25(26,7)36-26/h8-10,13,17-22,30H,11H2,1-7H3/b9-8+,12-10-/t13-,17-,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate?

[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate has a molecular weight of 506.55 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate is sourced from PubChem (CID 162852069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).