4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol

C30H46ClNO2 — CID 73048711

About 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol

4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol (PubChem CID 73048711) has the molecular formula C30H46ClNO2 and a molecular weight of 488.16 g/mol. Its IUPAC name is 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol.

Molecular Properties

• Compound Name: 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
• PubChem CID: 73048711
• Molecular Formula: C30H46ClNO2
• Molecular Weight: 488.16 g/mol
• Exact Mass: 487.32
• IUPAC Name: 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
• SMILES: CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC2(C1)OC1CC(C)CN(CCCl)C1C2C
• InChI: InChI=1S/C30H46ClNO2/c1-18-13-27-28(32(17-18)12-11-31)20(3)30(34-27)10-8-23-24-6-5-21-14-22(33)7-9-29(21,4)26(24)15-25(23)19(2)16-30/h5,18,20,22-24,26-28,33H,6-17H2,1-4H3
• InChIKey: IMFWTCKBQOWDIY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.16
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The IUPAC name of 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol (CID 73048711) is 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol.

What is the SMILES notation for 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The canonical SMILES for 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol is CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC2(C1)OC1CC(C)CN(CCCl)C1C2C.

What is the InChIKey of 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The InChIKey is IMFWTCKBQOWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46ClNO2/c1-18-13-27-28(32(17-18)12-11-31)20(3)30(34-27)10-8-23-24-6-5-21-14-22(33)7-9-29(21,4)26(24)15-25(23)19(2)16-30/h5,18,20,22-24,26-28,33H,6-17H2,1-4H3.

What are the key properties of 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol has a molecular weight of 488.16 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol is sourced from PubChem (CID 73048711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).