ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol

C30H43NO3 — CID 91162539

About ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol

ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol (PubChem CID 91162539) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol.

Molecular Properties

• Compound Name: ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol
• PubChem CID: 91162539
• Molecular Formula: C30H43NO3
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.32
• IUPAC Name: ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol
• SMILES: CC.CC.OCC1CC2CN(CC3CC4c5ccccc5Cc5ccccc5C4O3)CCC2O1
• InChI: InChI=1S/C26H31NO3.2C2H6/c28-16-21-12-19-14-27(10-9-25(19)29-21)15-20-13-24-22-7-3-1-5-17(22)11-18-6-2-4-8-23(18)26(24)30-20;2*1-2/h1-8,19-21,24-26,28H,9-16H2;2*1-2H3
• InChIKey: UXGXLUGOSDIUNX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol?

The IUPAC name of ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol (CID 91162539) is ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol.

What is the SMILES notation for ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol?

The canonical SMILES for ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol is CC.CC.OCC1CC2CN(CC3CC4c5ccccc5Cc5ccccc5C4O3)CCC2O1.

What is the InChIKey of ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol?

The InChIKey is UXGXLUGOSDIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.2C2H6/c28-16-21-12-19-14-27(10-9-25(19)29-21)15-20-13-24-22-7-3-1-5-17(22)11-18-6-2-4-8-23(18)26(24)30-20;2*1-2/h1-8,19-21,24-26,28H,9-16H2;2*1-2H3.

What are the key properties of ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol?

ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol has a molecular weight of 465.68 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[5-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]methanol is sourced from PubChem (CID 91162539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).