(2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol

C30H46ClNO2 — CID 126660120

About (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol

(2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol (PubChem CID 126660120) has the molecular formula C30H46ClNO2 and a molecular weight of 488.16 g/mol. Its IUPAC name is (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol.

Molecular Properties

• Compound Name: (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
• PubChem CID: 126660120
• Molecular Formula: C30H46ClNO2
• Molecular Weight: 488.16 g/mol
• Exact Mass: 487.32
• IUPAC Name: (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
• SMILES: CC1C[C@H]2OC3(CC[C@H]4C5CC=C6CC(O)CCC6(C)[C@H]5CC45C[C@]53C)[C@H](C)C2N(CCCl)C1
• InChI: InChI=1S/C30H46ClNO2/c1-18-13-25-26(32(16-18)12-11-31)19(2)30(34-25)10-8-23-22-6-5-20-14-21(33)7-9-27(20,3)24(22)15-29(23)17-28(29,30)4/h5,18-19,21-26,33H,6-17H2,1-4H3/t18?,19-,21?,22?,23+,24+,25-,26?,27?,28-,29?,30?/m1/s1
• InChIKey: UITIRYGCZOWZFA-XNOSKTKGSA-N
• XLogP: 6.03
• 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	6.03
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 (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The IUPAC name of (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol (CID 126660120) is (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol.

What is the SMILES notation for (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The canonical SMILES for (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol is CC1C[C@H]2OC3(CC[C@H]4C5CC=C6CC(O)CCC6(C)[C@H]5CC45C[C@]53C)[C@H](C)C2N(CCCl)C1.

What is the InChIKey of (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The InChIKey is UITIRYGCZOWZFA-XNOSKTKGSA-N. The full InChI is InChI=1S/C30H46ClNO2/c1-18-13-25-26(32(16-18)12-11-31)19(2)30(34-25)10-8-23-22-6-5-20-14-21(33)7-9-27(20,3)24(22)15-29(23)17-28(29,30)4/h5,18-19,21-26,33H,6-17H2,1-4H3/t18?,19-,21?,22?,23+,24+,25-,26?,27?,28-,29?,30?/m1/s1.

What are the key properties of (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

(2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol has a molecular weight of 488.16 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,6'R,7aR,10'S)-4-(2-chloroethyl)-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol is sourced from PubChem (CID 126660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).