6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid

C28H35NO8 — CID 121338155

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

6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid (PubChem CID 121338155) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid
• PubChem CID: 121338155
• Molecular Formula: C28H35NO8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid
• SMILES: CC(CCCCOC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C28H35NO8/c1-16(25(31)32)4-2-3-13-35-26(33)36-20-9-10-28(34)21-14-18-7-8-19(30)23-22(18)27(28,24(20)37-23)11-12-29(21)15-17-5-6-17/h7-9,16-17,21,24,30,34H,2-6,10-15H2,1H3,(H,31,32)/t16?,21-,24+,27+,28-/m1/s1
• InChIKey: ZMMLINDIYHZLNT-PTHXBNFMSA-N
• XLogP: 3.49
• TPSA: 125.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid (CID 121338155) is 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid.

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

The canonical SMILES for 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid is CC(CCCCOC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)O.

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

The InChIKey is ZMMLINDIYHZLNT-PTHXBNFMSA-N. The full InChI is InChI=1S/C28H35NO8/c1-16(25(31)32)4-2-3-13-35-26(33)36-20-9-10-28(34)21-14-18-7-8-19(30)23-22(18)27(28,24(20)37-23)11-12-29(21)15-17-5-6-17/h7-9,16-17,21,24,30,34H,2-6,10-15H2,1H3,(H,31,32)/t16?,21-,24+,27+,28-/m1/s1.

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

6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid has a molecular weight of 513.59 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyloxy]-2-methylhexanoic acid is sourced from PubChem (CID 121338155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).