[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate

C26H36O6 — CID 91667940

IUPAC[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H36O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h12,18-20,22H,6-11,13-14H2,1-5H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
InChIKeyUJUXTIHDKDJBLG-IMNLCBETSA-N
MW444.57 g/mol
LogP4.15
Rot. Bonds3

About [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate

[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate (PubChem CID 91667940) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate
PubChem CID91667940
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H36O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h12,18-20,22H,6-11,13-14H2,1-5H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
InChIKeyUJUXTIHDKDJBLG-IMNLCBETSA-N
XLogP4.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate (CID 91667940) is [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate is CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate?
The InChIKey is UJUXTIHDKDJBLG-IMNLCBETSA-N. The full InChI is InChI=1S/C26H36O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h12,18-20,22H,6-11,13-14H2,1-5H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1.
What are the key properties of [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate?
[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate has a molecular weight of 444.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]ethyl] acetate is sourced from PubChem (CID 91667940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).