[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate

C22H26O6 — CID 100951693

IUPAC[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@H]3[C@]2(C)C=CC(=O)C(C)(C)[C@@H]12
InChIInChI=1S/C22H26O6/c1-10-16-12(27-19(10)25)8-14-21(5)7-6-15(24)20(3,4)17(21)13(26-11(2)23)9-22(14)18(16)28-22/h6-7,12-14,17-18H,8-9H2,1-5H3/t12-,13-,14+,17-,18-,21+,22+/m1/s1
InChIKeyPZCBBMDYTKHBKQ-XRQVUALHSA-N
MW386.44 g/mol
LogP2.51
Rot. Bonds1

About [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate

[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate (PubChem CID 100951693) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate
PubChem CID100951693
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@H]3[C@]2(C)C=CC(=O)C(C)(C)[C@@H]12
InChIInChI=1S/C22H26O6/c1-10-16-12(27-19(10)25)8-14-21(5)7-6-15(24)20(3,4)17(21)13(26-11(2)23)9-22(14)18(16)28-22/h6-7,12-14,17-18H,8-9H2,1-5H3/t12-,13-,14+,17-,18-,21+,22+/m1/s1
InChIKeyPZCBBMDYTKHBKQ-XRQVUALHSA-N
XLogP2.51
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate?
The IUPAC name of [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate (CID 100951693) is [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate.
What is the SMILES notation for [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate?
The canonical SMILES for [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate is CC(=O)O[C@@H]1C[C@@]23O[C@@H]2C2=C(C)C(=O)O[C@@H]2C[C@H]3[C@]2(C)C=CC(=O)C(C)(C)[C@@H]12.
What is the InChIKey of [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate?
The InChIKey is PZCBBMDYTKHBKQ-XRQVUALHSA-N. The full InChI is InChI=1S/C22H26O6/c1-10-16-12(27-19(10)25)8-14-21(5)7-6-15(24)20(3,4)17(21)13(26-11(2)23)9-22(14)18(16)28-22/h6-7,12-14,17-18H,8-9H2,1-5H3/t12-,13-,14+,17-,18-,21+,22+/m1/s1.
What are the key properties of [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate?
[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate is sourced from PubChem (CID 100951693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).