[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

C31H33NO10 — CID 163053711

IUPAC[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
SMILESCOc1cc2c(oc(=O)c3cc(C4CO4)cc(OC)c32)c2c(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)ccc(O)c12
InChIInChI=1S/C31H33NO10/c1-13-28(41-14(2)33)26(32(3)4)27(35)30(40-13)16-7-8-19(34)25-21(38-6)11-17-23-18(31(36)42-29(17)24(16)25)9-15(22-12-39-22)10-20(23)37-5/h7-11,13,22,26-28,30,34-35H,12H2,1-6H3
InChIKeyUNHWULHGNFYLGN-UHFFFAOYSA-N
MW579.60 g/mol
LogP3.58
Rot. Bonds6

About [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

[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 (PubChem CID 163053711) has the molecular formula C31H33NO10 and a molecular weight of 579.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163053711
Molecular FormulaC31H33NO10
Molecular Weight579.60 g/mol
Exact Mass579.21
IUPAC Name[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
SMILESCOc1cc2c(oc(=O)c3cc(C4CO4)cc(OC)c32)c2c(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)ccc(O)c12
InChIInChI=1S/C31H33NO10/c1-13-28(41-14(2)33)26(32(3)4)27(35)30(40-13)16-7-8-19(34)25-21(38-6)11-17-23-18(31(36)42-29(17)24(16)25)9-15(22-12-39-22)10-20(23)37-5/h7-11,13,22,26-28,30,34-35H,12H2,1-6H3
InChIKeyUNHWULHGNFYLGN-UHFFFAOYSA-N
XLogP3.58
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
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
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
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-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
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
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
[(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
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-6-oxonaphtho[1,2-c]isochromene-8-carbaldehyde
CID 71485237
[4,5-dihydroxy-6-(4-methoxy-3-methylphenyl)-2-methyloxan-3-yl] acetate
CID 123390059
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 163032229

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(oc(=O)c3cc(C4CO4)cc(OC)c32)c2c(C3OC(C)C(OC(C)=O)C(N(C)C)C3O)ccc(O)c12.
What is the InChIKey of [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?
The InChIKey is UNHWULHGNFYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO10/c1-13-28(41-14(2)33)26(32(3)4)27(35)30(40-13)16-7-8-19(34)25-21(38-6)11-17-23-18(31(36)42-29(17)24(16)25)9-15(22-12-39-22)10-20(23)37-5/h7-11,13,22,26-28,30,34-35H,12H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 579.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163053711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).