(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one

C27H30O11S — CID 11261526

IUPAC(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)c2oc(=O)c3c(OC)c4c(cc3c2[C@H]1Sc1ccccc1)OCO4
InChIInChI=1S/C27H30O11S/c1-29-11-34-23-22-18(16-10-17-20(37-14-33-17)21(32-4)19(16)27(28)38-22)26(39-15-8-6-5-7-9-15)25(36-13-31-3)24(23)35-12-30-2/h5-10,23-26H,11-14H2,1-4H3/t23-,24-,25+,26+/m0/s1
InChIKeyAUDCPULNEOGOBF-QEGGNFSNSA-N
MW562.59 g/mol
LogP4.02
Rot. Bonds12

About (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one

(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one (PubChem CID 11261526) has the molecular formula C27H30O11S and a molecular weight of 562.59 g/mol. Its IUPAC name is (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one.

Molecular Properties

Compound Name(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
PubChem CID11261526
Molecular FormulaC27H30O11S
Molecular Weight562.59 g/mol
Exact Mass562.15
IUPAC Name(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)c2oc(=O)c3c(OC)c4c(cc3c2[C@H]1Sc1ccccc1)OCO4
InChIInChI=1S/C27H30O11S/c1-29-11-34-23-22-18(16-10-17-20(37-14-33-17)21(32-4)19(16)27(28)38-22)26(39-15-8-6-5-7-9-15)25(36-13-31-3)24(23)35-12-30-2/h5-10,23-26H,11-14H2,1-4H3/t23-,24-,25+,26+/m0/s1
InChIKeyAUDCPULNEOGOBF-QEGGNFSNSA-N
XLogP4.02
TPSA113.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one with MolForge

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Related Compounds

[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
CID 11016699
9-methoxy-8-phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 134910771
5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole
CID 71498929
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol
CID 71498941
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
6,9-dimethoxy-7-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one
CID 123246341
[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
CID 162967604
4,5-dimethoxy-6-prop-1-enyl-1,3-benzodioxole
CID 53397162

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The IUPAC name of (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one (CID 11261526) is (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one.
What is the SMILES notation for (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The canonical SMILES for (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one is COCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)c2oc(=O)c3c(OC)c4c(cc3c2[C@H]1Sc1ccccc1)OCO4.
What is the InChIKey of (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The InChIKey is AUDCPULNEOGOBF-QEGGNFSNSA-N. The full InChI is InChI=1S/C27H30O11S/c1-29-11-34-23-22-18(16-10-17-20(37-14-33-17)21(32-4)19(16)27(28)38-22)26(39-15-8-6-5-7-9-15)25(36-13-31-3)24(23)35-12-30-2/h5-10,23-26H,11-14H2,1-4H3/t23-,24-,25+,26+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
(1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one has a molecular weight of 562.59 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-7-methoxy-2,3,4-tris(methoxymethoxy)-1-phenylsulfanyl-1,2,3,4-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one is sourced from PubChem (CID 11261526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).