2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid

C31H31FN2O11 — CID 69301034

IUPAC2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2C(=O)c4cccc(F)c4C2=O)CCC3(O)[C@H]1C5.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H25FN2O5.C4H6O6/c1-2-11-29-12-10-26-21-14-6-7-18(31)22(21)35-23(26)17(8-9-27(26,34)19(29)13-14)30-24(32)15-4-3-5-16(28)20(15)25(30)33;5-1(3(7)8)2(6)4(9)10/h2-7,17,19,23,31,34H,1,8-13H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-,19-,23+,26+,27?;/m1./s1
InChIKeyAXMPKVDWATUOTC-VPQIGVMYSA-N
MW626.59 g/mol
LogP0.41
Rot. Bonds6

About 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid

2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid (PubChem CID 69301034) has the molecular formula C31H31FN2O11 and a molecular weight of 626.59 g/mol. Its IUPAC name is 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid
PubChem CID69301034
Molecular FormulaC31H31FN2O11
Molecular Weight626.59 g/mol
Exact Mass626.19
IUPAC Name2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2C(=O)c4cccc(F)c4C2=O)CCC3(O)[C@H]1C5.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H25FN2O5.C4H6O6/c1-2-11-29-12-10-26-21-14-6-7-18(31)22(21)35-23(26)17(8-9-27(26,34)19(29)13-14)30-24(32)15-4-3-5-16(28)20(15)25(30)33;5-1(3(7)8)2(6)4(9)10/h2-7,17,19,23,31,34H,1,8-13H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-,19-,23+,26+,27?;/m1./s1
InChIKeyAXMPKVDWATUOTC-VPQIGVMYSA-N
XLogP0.41
TPSA205.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
CID 11635789
2-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoro-3H-isoindol-1-one
CID 87773002
2-[(4S,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 58603865
2-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-methylisoindole-1,3-dione
CID 69300365
2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-fluoro-3H-isoindol-1-one
CID 87772153
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
2-[(4R,4aS,7R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-chloroisoindole-1,3-dione
CID 11679098

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid (CID 69301034) is 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N2C(=O)c4cccc(F)c4C2=O)CCC3(O)[C@H]1C5.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid?
The InChIKey is AXMPKVDWATUOTC-VPQIGVMYSA-N. The full InChI is InChI=1S/C27H25FN2O5.C4H6O6/c1-2-11-29-12-10-26-21-14-6-7-18(31)22(21)35-23(26)17(8-9-27(26,34)19(29)13-14)30-24(32)15-4-3-5-16(28)20(15)25(30)33;5-1(3(7)8)2(6)4(9)10/h2-7,17,19,23,31,34H,1,8-13H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-,19-,23+,26+,27?;/m1./s1.
What are the key properties of 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid?
2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid has a molecular weight of 626.59 g/mol, XLogP of 0.41, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-fluoroisoindole-1,3-dione;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69301034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).