4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one

C21H26O8 — CID 72999545

IUPAC4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one
SMILESCOc1cc(O)c2c(c1)C1=CC3OC(C)(OC)C(C)(OC)OC3CC1(C)OC2=O
InChIInChI=1S/C21H26O8/c1-19-10-16-15(27-20(2,25-5)21(3,26-6)28-16)9-13(19)12-7-11(24-4)8-14(22)17(12)18(23)29-19/h7-9,15-16,22H,10H2,1-6H3
InChIKeyBCPQOWIVCMSDCM-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.63
Rot. Bonds3

About 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one

4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one (PubChem CID 72999545) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one.

Molecular Properties

Compound Name4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one
PubChem CID72999545
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one
SMILESCOc1cc(O)c2c(c1)C1=CC3OC(C)(OC)C(C)(OC)OC3CC1(C)OC2=O
InChIInChI=1S/C21H26O8/c1-19-10-16-15(27-20(2,25-5)21(3,26-6)28-16)9-13(19)12-7-11(24-4)8-14(22)17(12)18(23)29-19/h7-9,15-16,22H,10H2,1-6H3
InChIKeyBCPQOWIVCMSDCM-UHFFFAOYSA-N
XLogP2.63
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4aS)-2,3,7,9-tetrahydroxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CID 51693001
2,4-dihydroxy-6-methoxy-13-methyl-12,14-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7,9-pentaen-15-one
CID 10108140
(3aS)-6-hydroxy-8-methoxy-3a-methyl-3,9b-dihydrofuro[3,2-c]isochromene-2,5-dione
CID 71593227
(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one
CID 101462610
(1R,9R,12S,14R)-6-hydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one
CID 156581085
7-methoxy-5-(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 42637614
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
(10S,15S,16R)-6,15,16-trihydroxy-4-methoxy-10-methyl-9-oxatricyclo[15.3.1.02,7]henicosa-1(21),2(7),3,5,17,19-hexaene-8,14-dione
CID 155541030
(10R)-1,11-dihydroxy-3,9-dimethoxy-8,8,9-trimethyl-10-propan-2-yloxy-7,10-dihydrotetracene-5,12-dione
CID 130194205

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one?
The IUPAC name of 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one (CID 72999545) is 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one.
What is the SMILES notation for 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one?
The canonical SMILES for 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one is COc1cc(O)c2c(c1)C1=CC3OC(C)(OC)C(C)(OC)OC3CC1(C)OC2=O.
What is the InChIKey of 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one?
The InChIKey is BCPQOWIVCMSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-19-10-16-15(27-20(2,25-5)21(3,26-6)28-16)9-13(19)12-7-11(24-4)8-14(22)17(12)18(23)29-19/h7-9,15-16,22H,10H2,1-6H3.
What are the key properties of 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one?
4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one has a molecular weight of 406.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,9,10-trimethoxy-6a,9,10-trimethyl-7a,11a-dihydro-7H-isochromeno[4,3-g][1,4]benzodioxin-5-one is sourced from PubChem (CID 72999545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).