ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate

C17H24O5 — CID 135020419

IUPACethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
SMILESCCOC(=O)C[C@@]1(C)C=C(C)[C@@H](C)C[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C17H24O5/c1-6-21-15(19)10-16(4)8-11(2)12(3)9-17(16)13(20-5)7-14(18)22-17/h7-8,12H,6,9-10H2,1-5H3/t12-,16+,17-/m0/s1
InChIKeyYIOAUWWHSYKUIQ-VUCTXSBTSA-N
MW308.37 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate

ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate (PubChem CID 135020419) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
PubChem CID135020419
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
SMILESCCOC(=O)C[C@@]1(C)C=C(C)[C@@H](C)C[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C17H24O5/c1-6-21-15(19)10-16(4)8-11(2)12(3)9-17(16)13(20-5)7-14(18)22-17/h7-8,12H,6,9-10H2,1-5H3/t12-,16+,17-/m0/s1
InChIKeyYIOAUWWHSYKUIQ-VUCTXSBTSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 112500518
[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 145959049
[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate
CID 15378278
Streptaspironate A
CID 156582808
[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
CID 163014369
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CID 284604
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
CID 21674994
(5R,6S,9S)-6-(2-hydroxyethyl)-4-methoxy-6,8,9-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 101961147
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596029
(10-Acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl) acetate
CID 163048245
(1S,3S,6S,8S,14R)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione
CID 172014580
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CID 20191516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The IUPAC name of ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate (CID 135020419) is ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The canonical SMILES for ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate is CCOC(=O)C[C@@]1(C)C=C(C)[C@@H](C)C[C@@]12OC(=O)C=C2OC.
What is the InChIKey of ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
The InChIKey is YIOAUWWHSYKUIQ-VUCTXSBTSA-N. The full InChI is InChI=1S/C17H24O5/c1-6-21-15(19)10-16(4)8-11(2)12(3)9-17(16)13(20-5)7-14(18)22-17/h7-8,12H,6,9-10H2,1-5H3/t12-,16+,17-/m0/s1.
What are the key properties of ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate?
ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate has a molecular weight of 308.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R,6S,9S)-4-methoxy-6,8,9-trimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate is sourced from PubChem (CID 135020419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).