(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one

C20H18O5 — CID 10903863

IUPAC(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
SMILESC[C@@H]1C(=O)c2cc3c(cc2C(c2ccc4c(c2)OCO4)[C@H]1C)OCO3
InChIInChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-,19?/m0/s1
InChIKeyQJSBINYNDXOXHY-JDSCLEBSSA-N
MW338.36 g/mol
LogP3.74
Rot. Bonds1

About (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one

(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one (PubChem CID 10903863) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
PubChem CID10903863
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
SMILESC[C@@H]1C(=O)c2cc3c(cc2C(c2ccc4c(c2)OCO4)[C@H]1C)OCO3
InChIInChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-,19?/m0/s1
InChIKeyQJSBINYNDXOXHY-JDSCLEBSSA-N
XLogP3.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 102066418
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
4-[(6R,7R,8S)-8-(1,3-benzodioxol-5-yl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]morpholine
CID 10620812
(5R,6R)-6-phenyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 102107549
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(6R,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 163103448
(6S,8R,9R)-9-(1,3-benzodioxol-5-yl)-6,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 157276109
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
5-(1,3-benzodioxol-5-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 66241651
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one?
The IUPAC name of (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one (CID 10903863) is (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one.
What is the SMILES notation for (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one?
The canonical SMILES for (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one is C[C@@H]1C(=O)c2cc3c(cc2C(c2ccc4c(c2)OCO4)[C@H]1C)OCO3.
What is the InChIKey of (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one?
The InChIKey is QJSBINYNDXOXHY-JDSCLEBSSA-N. The full InChI is InChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-,19?/m0/s1.
What are the key properties of (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one?
(6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one has a molecular weight of 338.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one is sourced from PubChem (CID 10903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).