(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C33H35NO4 — CID 10075040

About (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 10075040) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 10075040
• Molecular Formula: C33H35NO4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.26
• IUPAC Name: (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(-c5ccccc5)cc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C33H35NO4/c35-26-13-12-25-18-28-33(36)15-14-27(37-20-22-8-10-24(11-9-22)23-4-2-1-3-5-23)31-32(33,29(25)30(26)38-31)16-17-34(28)19-21-6-7-21/h1-5,8-13,21,27-28,31,35-36H,6-7,14-20H2/t27-,28-,31+,32+,33-/m1/s1
• InChIKey: OZBNFFZIMBTLAB-RVUODFHMSA-N
• XLogP: 5.21
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 10075040) is (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(-c5ccccc5)cc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is OZBNFFZIMBTLAB-RVUODFHMSA-N. The full InChI is InChI=1S/C33H35NO4/c35-26-13-12-25-18-28-33(36)15-14-27(37-20-22-8-10-24(11-9-22)23-4-2-1-3-5-23)31-32(33,29(25)30(26)38-31)16-17-34(28)19-21-6-7-21/h1-5,8-13,21,27-28,31,35-36H,6-7,14-20H2/t27-,28-,31+,32+,33-/m1/s1.

What are the key properties of (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 509.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 10075040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).