(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one

C15H24O6 — CID 164935043

IUPAC(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCOC1O[C@]2(C(=O)CC2OC(C)(C)C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C15H24O6/c1-13(2,3)18-9-7-8(16)15(9)11-10(12(17-6)21-15)19-14(4,5)20-11/h9-12H,7H2,1-6H3/t9?,10?,11-,12?,15+/m1/s1
InChIKeyNROVFMVOSWWYAF-BKPJLJEISA-N
MW300.35 g/mol
LogP1.40
Rot. Bonds2

About (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one

(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (PubChem CID 164935043) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
PubChem CID164935043
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCOC1O[C@]2(C(=O)CC2OC(C)(C)C)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C15H24O6/c1-13(2,3)18-9-7-8(16)15(9)11-10(12(17-6)21-15)19-14(4,5)20-11/h9-12H,7H2,1-6H3/t9?,10?,11-,12?,15+/m1/s1
InChIKeyNROVFMVOSWWYAF-BKPJLJEISA-N
XLogP1.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
5-(5,5-Dimethyloxolan-3-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 138977296
1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
CID 58166327
ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-oxoacetate
CID 59638507
1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
CID 118592118
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-ethyl-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 134251166
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3a-ethyl-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 134423314
(3a'S,6'R,6a'R)-6'-Methoxy-2',2'-dimethyldihydro-6'H-spiro[cyclobutane-1,4'-furo[3,4-d][1,3]dioxol]-3-one
CID 138741922
(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 146346313
(4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407410
(4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407411
methyl (1'R,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
CID 155407454

Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The IUPAC name of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (CID 164935043) is (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one.
What is the SMILES notation for (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The canonical SMILES for (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is COC1O[C@]2(C(=O)CC2OC(C)(C)C)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The InChIKey is NROVFMVOSWWYAF-BKPJLJEISA-N. The full InChI is InChI=1S/C15H24O6/c1-13(2,3)18-9-7-8(16)15(9)11-10(12(17-6)21-15)19-14(4,5)20-11/h9-12H,7H2,1-6H3/t9?,10?,11-,12?,15+/m1/s1.
What are the key properties of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one has a molecular weight of 300.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 164935043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).