[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C23H26ClNO7S — CID 123871469

IUPAC[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(S(=O)(=O)CCCCl)CCC341
InChIInChI=1S/C23H26ClNO7S/c1-13(26)30-18-6-4-15-12-17-16-5-7-19(31-14(2)27)22-23(16,20(15)21(18)32-22)8-10-25(17)33(28,29)11-3-9-24/h4-7,16-17,19,22H,3,8-12H2,1-2H3
InChIKeyICRXKRXKVRKAPL-UHFFFAOYSA-N
MW495.98 g/mol
LogP2.32
Rot. Bonds6

About [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 123871469) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID123871469
Molecular FormulaC23H26ClNO7S
Molecular Weight495.98 g/mol
Exact Mass495.11
IUPAC Name[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(S(=O)(=O)CCCCl)CCC341
InChIInChI=1S/C23H26ClNO7S/c1-13(26)30-18-6-4-15-12-17-16-5-7-19(31-14(2)27)22-23(16,20(15)21(18)32-22)8-10-25(17)33(28,29)11-3-9-24/h4-7,16-17,19,22H,3,8-12H2,1-2H3
InChIKeyICRXKRXKVRKAPL-UHFFFAOYSA-N
XLogP2.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,7S,7aR,12bS)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 46783592
(3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 71776165
(9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 631837
methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782152
4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 157498719
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;ethyl acetate;hexane
CID 69400587
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;copper;2-ethylhexanoic acid
CID 67685371
bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
CID 67874456

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 123871469) is [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(S(=O)(=O)CCCCl)CCC341.
What is the InChIKey of [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is ICRXKRXKVRKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-13(26)30-18-6-4-15-12-17-16-5-7-19(31-14(2)27)22-23(16,20(15)21(18)32-22)8-10-25(17)33(28,29)11-3-9-24/h4-7,16-17,19,22H,3,8-12H2,1-2H3.
What are the key properties of [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 495.98 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-3-(3-chloropropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 123871469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).