(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one

C24H24O7S2 — CID 11060025

IUPAC(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
SMILESCOc1ccc([C@]2(O)c3cc4c(cc3C3(SCCCS3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C24H24O7S2/c1-27-17-5-4-13(8-18(17)28-2)23(26)14-9-19-20(31-12-30-19)10-15(14)24(32-6-3-7-33-24)16-11-29-22(25)21(16)23/h4-5,8-10,16,21,26H,3,6-7,11-12H2,1-2H3/t16-,21-,23+/m1/s1
InChIKeyKPSHBLZCVMSTKP-VZPUWSDOSA-N
MW488.58 g/mol
LogP3.49
Rot. Bonds3

About (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one

(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one (PubChem CID 11060025) has the molecular formula C24H24O7S2 and a molecular weight of 488.58 g/mol. Its IUPAC name is (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one.

Molecular Properties

Compound Name(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
PubChem CID11060025
Molecular FormulaC24H24O7S2
Molecular Weight488.58 g/mol
Exact Mass488.10
IUPAC Name(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
SMILESCOc1ccc([C@]2(O)c3cc4c(cc3C3(SCCCS3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C24H24O7S2/c1-27-17-5-4-13(8-18(17)28-2)23(26)14-9-19-20(31-12-30-19)10-15(14)24(32-6-3-7-33-24)16-11-29-22(25)21(16)23/h4-5,8-10,16,21,26H,3,6-7,11-12H2,1-2H3/t16-,21-,23+/m1/s1
InChIKeyKPSHBLZCVMSTKP-VZPUWSDOSA-N
XLogP3.49
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one with MolForge

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Related Compounds

4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
CID 10522053
4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10697635
[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-trimethylsilane
CID 10711399
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(2-naphthalen-2-yl-1,3-dithian-2-yl)oxolan-2-one
CID 11049687
4-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]oxolan-2-one
CID 71390019
dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10527165
(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one
CID 139193486
(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
CID 11177546
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane
CID 71333117

Frequently Asked Questions

What is the IUPAC name of (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one?
The IUPAC name of (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one (CID 11060025) is (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one.
What is the SMILES notation for (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one?
The canonical SMILES for (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one is COc1ccc([C@]2(O)c3cc4c(cc3C3(SCCCS3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC.
What is the InChIKey of (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one?
The InChIKey is KPSHBLZCVMSTKP-VZPUWSDOSA-N. The full InChI is InChI=1S/C24H24O7S2/c1-27-17-5-4-13(8-18(17)28-2)23(26)14-9-19-20(31-12-30-19)10-15(14)24(32-6-3-7-33-24)16-11-29-22(25)21(16)23/h4-5,8-10,16,21,26H,3,6-7,11-12H2,1-2H3/t16-,21-,23+/m1/s1.
What are the key properties of (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one?
(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one has a molecular weight of 488.58 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one is sourced from PubChem (CID 11060025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).