methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate

C33H39NO13 — CID 46782435

About methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate

methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate (PubChem CID 46782435) has the molecular formula C33H39NO13 and a molecular weight of 657.67 g/mol. Its IUPAC name is methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
• PubChem CID: 46782435
• Molecular Formula: C33H39NO13
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.24
• IUPAC Name: methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H39NO13/c1-15(35)42-25-26(43-16(2)36)28(44-17(3)37)31(47-27(25)30(39)41-4)45-21-8-7-19-13-22-33(40)10-9-20(38)29-32(33,23(19)24(21)46-29)11-12-34(22)14-18-5-6-18/h7-8,18,22,25-29,31,40H,5-6,9-14H2,1-4H3/t22-,25+,26+,27?,28+,29+,31-,32+,33-/m1/s1
• InChIKey: YNIGHJDOOLBUBT-WNEZQOQXSA-N
• XLogP: 0.89
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate (CID 46782435) is methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate is COC(=O)C1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

The InChIKey is YNIGHJDOOLBUBT-WNEZQOQXSA-N. The full InChI is InChI=1S/C33H39NO13/c1-15(35)42-25-26(43-16(2)36)28(44-17(3)37)31(47-27(25)30(39)41-4)45-21-8-7-19-13-22-33(40)10-9-20(38)29-32(33,23(19)24(21)46-29)11-12-34(22)14-18-5-6-18/h7-8,18,22,25-29,31,40H,5-6,9-14H2,1-4H3/t22-,25+,26+,27?,28+,29+,31-,32+,33-/m1/s1.

What are the key properties of methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate?

methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate has a molecular weight of 657.67 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,5S,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 46782435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).