(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C25H33NO5 — CID 25064332

About (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 25064332) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 25064332
• Molecular Formula: C25H33NO5
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.24
• IUPAC Name: (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: CC(C)CCO[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
• InChI: InChI=1S/C25H33NO5/c1-14(2)7-10-30-18-12-25(29)19-11-16-5-6-17(27)22-20(16)24(25,23(31-22)21(18)28)8-9-26(19)13-15-3-4-15/h5-6,14-15,18-19,23,27,29H,3-4,7-13H2,1-2H3/t18-,19-,23+,24+,25-/m1/s1
• InChIKey: SFNZADOFCCGOER-MQJMNRKWSA-N
• XLogP: 2.57
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 25064332) is (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CC(C)CCO[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.

What is the InChIKey of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is SFNZADOFCCGOER-MQJMNRKWSA-N. The full InChI is InChI=1S/C25H33NO5/c1-14(2)7-10-30-18-12-25(29)19-11-16-5-6-17(27)22-20(16)24(25,23(31-22)21(18)28)8-9-26(19)13-15-3-4-15/h5-6,14-15,18-19,23,27,29H,3-4,7-13H2,1-2H3/t18-,19-,23+,24+,25-/m1/s1.

What are the key properties of (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 427.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(3-methylbutoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 25064332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).