[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate

C13H20O4 — CID 102386260

IUPAC[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCO2
InChIInChI=1S/C13H20O4/c1-9-7-10(2)17-13(5-4-6-16-13)12(9)8-15-11(3)14/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyFWXNEZLUMBCXQR-CYZMBNFOSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds2

About [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate

[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate (PubChem CID 102386260) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
PubChem CID102386260
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCO2
InChIInChI=1S/C13H20O4/c1-9-7-10(2)17-13(5-4-6-16-13)12(9)8-15-11(3)14/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyFWXNEZLUMBCXQR-CYZMBNFOSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
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

[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
CID 11447820
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
CID 134942019
[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135012892
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
(1S,2R,3E,7E,11E)-2,17-diacetoxycembra-3,7,11,15-tetraene
CID 134780659
2-[(1S,2S,3E,7E,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
CID 134780660
(1S,2S,3E,7E,11E)-2,17-diacetoxycembra-3,7,11,15-tetraene
CID 138404432
2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
CID 138404433
(2-Methoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-yl) acetate
CID 21546781
[(3aS,4R,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 59076551

Frequently Asked Questions

What is the IUPAC name of [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate?
The IUPAC name of [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate (CID 102386260) is [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate.
What is the SMILES notation for [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate?
The canonical SMILES for [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate is CC(=O)OC[C@@H]1C(C)=C[C@H](C)O[C@]12CCCO2.
What is the InChIKey of [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate?
The InChIKey is FWXNEZLUMBCXQR-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-7-10(2)17-13(5-4-6-16-13)12(9)8-15-11(3)14/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate?
[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate is sourced from PubChem (CID 102386260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).