6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

C31H55BrO7 — CID 163113866

About 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (PubChem CID 163113866) has the molecular formula C31H55BrO7 and a molecular weight of 619.68 g/mol. Its IUPAC name is 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.

Molecular Properties

• Compound Name: 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
• PubChem CID: 163113866
• Molecular Formula: C31H55BrO7
• Molecular Weight: 619.68 g/mol
• Exact Mass: 618.31
• IUPAC Name: 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
• SMILES: CC(C)(O)C(O)CCC(C)(O)C1CCC(C)(C2CCC(C3(C)CCC4(C)OC(C)(C)C(Br)CCC4(C)O3)O2)O1
• InChI: InChI=1S/C31H55BrO7/c1-25(2,34)21(33)13-15-27(5,35)22-14-16-28(6,37-22)23-10-11-24(36-23)29(7)18-19-31(9)30(8,39-29)17-12-20(32)26(3,4)38-31/h20-24,33-35H,10-19H2,1-9H3
• InChIKey: UBZUCFVOKWMNDV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?

The IUPAC name of 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (CID 163113866) is 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.

What is the SMILES notation for 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?

The canonical SMILES for 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is CC(C)(O)C(O)CCC(C)(O)C1CCC(C)(C2CCC(C3(C)CCC4(C)OC(C)(C)C(Br)CCC4(C)O3)O2)O1.

What is the InChIKey of 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?

The InChIKey is UBZUCFVOKWMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55BrO7/c1-25(2,34)21(33)13-15-27(5,35)22-14-16-28(6,37-22)23-10-11-24(36-23)29(7)18-19-31(9)30(8,39-29)17-12-20(32)26(3,4)38-31/h20-24,33-35H,10-19H2,1-9H3.

What are the key properties of 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?

6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol has a molecular weight of 619.68 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 163113866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).