(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one

C20H20INO4 — CID 100974610

IUPAC(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@H](I)C(C)(C)O2
InChIInChI=1S/C20H20INO4/c1-20(2)19(21)18(24)15-13(26-20)9-12(25-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19,24H,1-4H3/t18-,19+/m1/s1
InChIKeyDJGRTNMRTALIIH-MOPGFXCFSA-N
MW465.29 g/mol
LogP3.71
Rot. Bonds1

About (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one

(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one (PubChem CID 100974610) has the molecular formula C20H20INO4 and a molecular weight of 465.29 g/mol. Its IUPAC name is (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one.

Molecular Properties

Compound Name(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
PubChem CID100974610
Molecular FormulaC20H20INO4
Molecular Weight465.29 g/mol
Exact Mass465.04
IUPAC Name(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@H](I)C(C)(C)O2
InChIInChI=1S/C20H20INO4/c1-20(2)19(21)18(24)15-13(26-20)9-12(25-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19,24H,1-4H3/t18-,19+/m1/s1
InChIKeyDJGRTNMRTALIIH-MOPGFXCFSA-N
XLogP3.71
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486
(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one
CID 100974618
(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 70029171
[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
CID 10839201
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064540
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
CID 10697005
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
CID 22064511
(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 68587948
5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064527
[(5S,6S)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 69362364
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl) (E)-3-phenylprop-2-enoate
CID 131726618

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one?
The IUPAC name of (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one (CID 100974610) is (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one.
What is the SMILES notation for (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one?
The canonical SMILES for (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one is COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@H](I)C(C)(C)O2.
What is the InChIKey of (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one?
The InChIKey is DJGRTNMRTALIIH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20INO4/c1-20(2)19(21)18(24)15-13(26-20)9-12(25-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19,24H,1-4H3/t18-,19+/m1/s1.
What are the key properties of (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one?
(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one has a molecular weight of 465.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one is sourced from PubChem (CID 100974610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).