[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate

C19H30O5 — CID 11405002

IUPAC[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
SMILESCC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)C=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C19H30O5/c1-7-16-8-9-19(23-14(16)5)13(4)18(22-15(6)21)12(3)17(24-19)11(2)10-20/h8-14,16-18H,7H2,1-6H3/t11-,12+,13-,14+,16-,17-,18+,19+/m0/s1
InChIKeySBJZTYCLLLXGOM-BMIWJHLVSA-N
MW338.44 g/mol
LogP3.12
Rot. Bonds4

About [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate

[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate (PubChem CID 11405002) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
PubChem CID11405002
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
SMILESCC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)C=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C19H30O5/c1-7-16-8-9-19(23-14(16)5)13(4)18(22-15(6)21)12(3)17(24-19)11(2)10-20/h8-14,16-18H,7H2,1-6H3/t11-,12+,13-,14+,16-,17-,18+,19+/m0/s1
InChIKeySBJZTYCLLLXGOM-BMIWJHLVSA-N
XLogP3.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate with MolForge

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Related Compounds

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CID 139597700
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CID 16758548
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CID 9548041
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(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
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CID 134954844

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate (CID 11405002) is [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate is CC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)C=O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate?
The InChIKey is SBJZTYCLLLXGOM-BMIWJHLVSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-16-8-9-19(23-14(16)5)13(4)18(22-15(6)21)12(3)17(24-19)11(2)10-20/h8-14,16-18H,7H2,1-6H3/t11-,12+,13-,14+,16-,17-,18+,19+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate?
[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate is sourced from PubChem (CID 11405002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).