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

C29H33NO8 — CID 163003657

IUPAC4-[(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
SMILESCCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@@H]3O)c21
InChIInChI=1S/C29H33NO8/c1-7-14-10-17-21(19(11-14)35-5)16-12-20(36-6)23-18(31)9-8-15(22(23)27(16)38-29(17)34)28-26(33)24(30(3)4)25(32)13(2)37-28/h8-13,24-26,28,31-33H,7H2,1-6H3/t13-,24-,25-,26-,28-/m0/s1
InChIKeyNYWSJGRLJALRTJ-WKWNGPQXSA-N
MW523.58 g/mol
LogP3.50
Rot. Bonds5

About 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

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 (PubChem CID 163003657) has the molecular formula C29H33NO8 and a molecular weight of 523.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID163003657
Molecular FormulaC29H33NO8
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name4-[(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
SMILESCCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@@H]3O)c21
InChIInChI=1S/C29H33NO8/c1-7-14-10-17-21(19(11-14)35-5)16-12-20(36-6)23-18(31)9-8-15(22(23)27(16)38-29(17)34)28-26(33)24(30(3)4)25(32)13(2)37-28/h8-13,24-26,28,31-33H,7H2,1-6H3/t13-,24-,25-,26-,28-/m0/s1
InChIKeyNYWSJGRLJALRTJ-WKWNGPQXSA-N
XLogP3.50
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
[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
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
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
6,7,14-trihydroxy-13-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 102005621
6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162817575
7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162880824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@@H]3O)c21.
What is the InChIKey of 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?
The InChIKey is NYWSJGRLJALRTJ-WKWNGPQXSA-N. The full InChI is InChI=1S/C29H33NO8/c1-7-14-10-17-21(19(11-14)35-5)16-12-20(36-6)23-18(31)9-8-15(22(23)27(16)38-29(17)34)28-26(33)24(30(3)4)25(32)13(2)37-28/h8-13,24-26,28,31-33H,7H2,1-6H3/t13-,24-,25-,26-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163003657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).