[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate

C31H33NO9 — CID 13121987

IUPAC[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESC=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)c21
InChIInChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3
InChIKeyGHLIFBNIGXVDHM-UHFFFAOYSA-N
MW563.60 g/mol
LogP4.15
Rot. Bonds6

About [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate

[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 13121987) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID13121987
Molecular FormulaC31H33NO9
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESC=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)c21
InChIInChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3
InChIKeyGHLIFBNIGXVDHM-UHFFFAOYSA-N
XLogP4.15
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)-5-hydroxy-6-[1-hydroxy-10,12-dimethoxy-8-(oxiran-2-yl)-6-oxonaphtho[1,2-c]isochromen-4-yl]-2-methyloxan-3-yl] acetate
CID 163053711
8-ethenyl-1-hydroxy-10,12-dimethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
CID 19354549
4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
CID 124578554
4-[(2S,3S,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-8-ethyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
CID 163003657
1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 139664401
1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 42052116
1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 170996845
1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
CID 162892951
1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromene-8-carbaldehyde
CID 71485237
[(2R,3R,4S,5R,6S)-6-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162977609
3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12,14,16(20)-octaene-10,17-dione
CID 73291753
[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate
CID 123390059

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate (CID 13121987) is [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate is C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)c21.
What is the InChIKey of [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is GHLIFBNIGXVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3.
What are the key properties of [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate?
[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 563.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 13121987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).