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

C17H20O5S — CID 164935252

IUPAC(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCOC1O[C@]2(C(=O)CC2Sc2ccccc2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C17H20O5S/c1-16(2)20-13-14(21-16)17(22-15(13)19-3)11(18)9-12(17)23-10-7-5-4-6-8-10/h4-8,12-15H,9H2,1-3H3/t12?,13?,14-,15?,17+/m1/s1
InChIKeyDNNGVJARGKSMJD-NJGPQDHHSA-N
MW336.41 g/mol
LogP2.38
Rot. Bonds3

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

(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (PubChem CID 164935252) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[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'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
PubChem CID164935252
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
SMILESCOC1O[C@]2(C(=O)CC2Sc2ccccc2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C17H20O5S/c1-16(2)20-13-14(21-16)17(22-15(13)19-3)11(18)9-12(17)23-10-7-5-4-6-8-10/h4-8,12-15H,9H2,1-3H3/t12?,13?,14-,15?,17+/m1/s1
InChIKeyDNNGVJARGKSMJD-NJGPQDHHSA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one with MolForge

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Related Compounds

2-Benzylsulfinyl-1-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethanone
CID 339833
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56628744
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56633095
1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 90932335
(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155409101
[(2'S,3aR,5R)-2'-ethoxycarbonyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-phenylsulfanium
CID 164048701
(3aR,4S)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935211
Ethyl 10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-phenylsulfanyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 5231905
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 10918079
ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11048708
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11049324
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-5-[(1R)-1-acetyloxy-2-ethoxy-2-oxoethyl]-2-ethoxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11124395

Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[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'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one (CID 164935252) is (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[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'-phenylsulfanylspiro[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'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is COC1O[C@]2(C(=O)CC2Sc2ccccc2)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
The InChIKey is DNNGVJARGKSMJD-NJGPQDHHSA-N. The full InChI is InChI=1S/C17H20O5S/c1-16(2)20-13-14(21-16)17(22-15(13)19-3)11(18)9-12(17)23-10-7-5-4-6-8-10/h4-8,12-15H,9H2,1-3H3/t12?,13?,14-,15?,17+/m1/s1.
What are the key properties of (3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one?
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one has a molecular weight of 336.41 g/mol, XLogP of 2.38, 3 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'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 164935252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).