2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran

C29H48O3 — CID 146491978

About 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran

2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran (PubChem CID 146491978) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran.

Molecular Properties

• Compound Name: 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran
• PubChem CID: 146491978
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran
• SMILES: C1CCC2CCC(C3CCC4CC(C5CCC6CCOCC6CC5)COC4C3)OC2CC1
• InChI: InChI=1S/C29H48O3/c1-2-4-22-12-13-28(32-27(22)5-3-1)24-10-9-23-16-26(19-31-29(23)17-24)20-6-7-21-14-15-30-18-25(21)11-8-20/h20-29H,1-19H2
• InChIKey: NUJLNTMNHWKMEZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran?

The IUPAC name of 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran (CID 146491978) is 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran.

What is the SMILES notation for 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran?

The canonical SMILES for 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran is C1CCC2CCC(C3CCC4CC(C5CCC6CCOCC6CC5)COC4C3)OC2CC1.

What is the InChIKey of 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran?

The InChIKey is NUJLNTMNHWKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-2-4-22-12-13-28(32-27(22)5-3-1)24-10-9-23-16-26(19-31-29(23)17-24)20-6-7-21-14-15-30-18-25(21)11-8-20/h20-29H,1-19H2.

What are the key properties of 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran?

2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran has a molecular weight of 444.70 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyran-7-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran is sourced from PubChem (CID 146491978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).