[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate

C12H18O4 — CID 135040408

IUPAC[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@@]2(COC(C)(C)O2)C1
InChIInChI=1S/C12H18O4/c1-8-5-10(15-9(2)13)6-12(8)7-14-11(3,4)16-12/h5,10H,6-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyRWBRSHSGPKZBEJ-PWSUYJOCSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate

[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate (PubChem CID 135040408) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate.

Molecular Properties

Compound Name[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
PubChem CID135040408
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@@]2(COC(C)(C)O2)C1
InChIInChI=1S/C12H18O4/c1-8-5-10(15-9(2)13)6-12(8)7-14-11(3,4)16-12/h5,10H,6-7H2,1-4H3/t10-,12+/m1/s1
InChIKeyRWBRSHSGPKZBEJ-PWSUYJOCSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-ol
CID 130809138
(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-ol
CID 130877533
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590
(2R)-2-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2H-furan-5-one
CID 134989172
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 135057246
ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate
CID 139252219
2-Penten-1-ol, 3-methyl-5-((4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-, 1-acetate, (2E)-
CID 11000124
[(E)-3-methyl-5-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-enyl] acetate
CID 101139200
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethenyl acetate
CID 10105023

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate?
The IUPAC name of [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate (CID 135040408) is [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate.
What is the SMILES notation for [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate?
The canonical SMILES for [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate is CC(=O)O[C@@H]1C=C(C)[C@@]2(COC(C)(C)O2)C1.
What is the InChIKey of [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate?
The InChIKey is RWBRSHSGPKZBEJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-5-10(15-9(2)13)6-12(8)7-14-11(3,4)16-12/h5,10H,6-7H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate?
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate is sourced from PubChem (CID 135040408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).