[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate

C28H40O5 — CID 53474390

IUPAC[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1
InChIKeyASOIHOGDYISNRH-GPTGPEQGSA-N
MW456.62 g/mol
LogP5.84
Rot. Bonds1

About [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate

[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate (PubChem CID 53474390) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
PubChem CID53474390
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1
InChIKeyASOIHOGDYISNRH-GPTGPEQGSA-N
XLogP5.84
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The IUPAC name of [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate (CID 53474390) is [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate.
What is the SMILES notation for [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The canonical SMILES for [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The InChIKey is ASOIHOGDYISNRH-GPTGPEQGSA-N. The full InChI is InChI=1S/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1.
What are the key properties of [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
[(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate has a molecular weight of 456.62 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate is sourced from PubChem (CID 53474390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).