methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C25H33NO10 — CID 139590150

IUPACmethyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1
InChIInChI=1S/C25H33NO10/c1-11-20(28)16(26(3)4)9-17(35-11)14-6-7-15-19(21(14)29)23(31)25(33)12(2)36-13(8-18(27)34-5)10-24(25,32)22(15)30/h6-7,11-13,16-17,20,28-29,32-33H,8-10H2,1-5H3/t11-,12-,13-,16-,17-,20-,24-,25-/m1/s1
InChIKeyGAVNVFNXYZXONL-XARPAGAKSA-N
MW507.54 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 139590150) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID139590150
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Namemethyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1
InChIInChI=1S/C25H33NO10/c1-11-20(28)16(26(3)4)9-17(35-11)14-6-7-15-19(21(14)29)23(31)25(33)12(2)36-13(8-18(27)34-5)10-24(25,32)22(15)30/h6-7,11-13,16-17,20,28-29,32-33H,8-10H2,1-5H3/t11-,12-,13-,16-,17-,20-,24-,25-/m1/s1
InChIKeyGAVNVFNXYZXONL-XARPAGAKSA-N
XLogP0.11
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 139590150) is methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is COC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1.
What is the InChIKey of methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is GAVNVFNXYZXONL-XARPAGAKSA-N. The full InChI is InChI=1S/C25H33NO10/c1-11-20(28)16(26(3)4)9-17(35-11)14-6-7-15-19(21(14)29)23(31)25(33)12(2)36-13(8-18(27)34-5)10-24(25,32)22(15)30/h6-7,11-13,16-17,20,28-29,32-33H,8-10H2,1-5H3/t11-,12-,13-,16-,17-,20-,24-,25-/m1/s1.
What are the key properties of methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 507.54 g/mol, XLogP of 0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 139590150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).