[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate

C16H15NO9 — CID 139191021

IUPAC[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@](C)(O)[C@H]1O[N+](=O)[O-])C2=O
InChIInChI=1S/C16H15NO9/c1-16(20)15(26-17(21)22)12-9(6-25-16)14(19)11-8(13(12)18)4-7(23-2)5-10(11)24-3/h4-5,15,20H,6H2,1-3H3/t15-,16-/m0/s1
InChIKeyMHWOQBMIFQZJHK-HOTGVXAUSA-N
MW365.29 g/mol
LogP0.69
Rot. Bonds4

About [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate

[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate (PubChem CID 139191021) has the molecular formula C16H15NO9 and a molecular weight of 365.29 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
PubChem CID139191021
Molecular FormulaC16H15NO9
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Name[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@](C)(O)[C@H]1O[N+](=O)[O-])C2=O
InChIInChI=1S/C16H15NO9/c1-16(20)15(26-17(21)22)12-9(6-25-16)14(19)11-8(13(12)18)4-7(23-2)5-10(11)24-3/h4-5,15,20H,6H2,1-3H3/t15-,16-/m0/s1
InChIKeyMHWOQBMIFQZJHK-HOTGVXAUSA-N
XLogP0.69
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
CID 163053408
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 50936715
(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 163003682
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709449
11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
CID 11046434
(17S)-3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 165359352
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate?
The IUPAC name of [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate (CID 139191021) is [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate.
What is the SMILES notation for [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate?
The canonical SMILES for [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate is COc1cc(OC)c2c(c1)C(=O)C1=C(CO[C@](C)(O)[C@H]1O[N+](=O)[O-])C2=O.
What is the InChIKey of [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate?
The InChIKey is MHWOQBMIFQZJHK-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H15NO9/c1-16(20)15(26-17(21)22)12-9(6-25-16)14(19)11-8(13(12)18)4-7(23-2)5-10(11)24-3/h4-5,15,20H,6H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate?
[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate has a molecular weight of 365.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate is sourced from PubChem (CID 139191021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).