(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C29H36NO4+ — CID 68535800

IUPAC(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCCCCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@](Cc5ccccc5)(O2)[C@]34CC[N+]1(C)C
InChIInChI=1S/C29H35NO4/c1-4-5-15-33-24-17-23(31)27-26-20(24)16-22-21-11-12-25(32)29(34-27,18-19-9-7-6-8-10-19)28(21,26)13-14-30(22,2)3/h6-10,17,21-22H,4-5,11-16,18H2,1-3H3/p+1/t21-,22+,28-,29-/m0/s1
InChIKeyOZKZGNNVVUTAKS-XPIHVTCWSA-O
MW462.61 g/mol
LogP4.57
Rot. Bonds6

About (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 68535800) has the molecular formula C29H36NO4+ and a molecular weight of 462.61 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID68535800
Molecular FormulaC29H36NO4+
Molecular Weight462.61 g/mol
Exact Mass462.26
IUPAC Name(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCCCCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@](Cc5ccccc5)(O2)[C@]34CC[N+]1(C)C
InChIInChI=1S/C29H35NO4/c1-4-5-15-33-24-17-23(31)27-26-20(24)16-22-21-11-12-25(32)29(34-27,18-19-9-7-6-8-10-19)28(21,26)13-14-30(22,2)3/h6-10,17,21-22H,4-5,11-16,18H2,1-3H3/p+1/t21-,22+,28-,29-/m0/s1
InChIKeyOZKZGNNVVUTAKS-XPIHVTCWSA-O
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 68535800) is (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is CCCCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@](Cc5ccccc5)(O2)[C@]34CC[N+]1(C)C.
What is the InChIKey of (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is OZKZGNNVVUTAKS-XPIHVTCWSA-O. The full InChI is InChI=1S/C29H35NO4/c1-4-5-15-33-24-17-23(31)27-26-20(24)16-22-21-11-12-25(32)29(34-27,18-19-9-7-6-8-10-19)28(21,26)13-14-30(22,2)3/h6-10,17,21-22H,4-5,11-16,18H2,1-3H3/p+1/t21-,22+,28-,29-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 462.61 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 68535800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).