methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate

C38H54O9 — CID 138465879

About methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate

methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate (PubChem CID 138465879) has the molecular formula C38H54O9 and a molecular weight of 654.84 g/mol. Its IUPAC name is methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate
• PubChem CID: 138465879
• Molecular Formula: C38H54O9
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.38
• IUPAC Name: methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate
• SMILES: C=C(C)OC(c1ccoc1)C1(C)CCC23OC4(C)OC2(C1C(CC)CCC)C(OC=O)C1(C)CC2(C)CC1(O4)C3(C)C2CC(=O)OC
• InChI: InChI=1S/C38H54O9/c1-11-13-24(12-2)28-32(6,29(44-23(3)4)25-14-17-42-19-25)15-16-36-34(8)26(18-27(40)41-10)31(5)20-33(7)30(43-22-39)38(28,36)47-35(9,45-36)46-37(33,34)21-31/h14,17,19,22,24,26,28-30H,3,11-13,15-16,18,20-21H2,1-2,4-10H3
• InChIKey: BVCAJNWRKXOTBG-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 102.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate?

The IUPAC name of methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate (CID 138465879) is methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate.

What is the SMILES notation for methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate?

The canonical SMILES for methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate is C=C(C)OC(c1ccoc1)C1(C)CCC23OC4(C)OC2(C1C(CC)CCC)C(OC=O)C1(C)CC2(C)CC1(O4)C3(C)C2CC(=O)OC.

What is the InChIKey of methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate?

The InChIKey is BVCAJNWRKXOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O9/c1-11-13-24(12-2)28-32(6,29(44-23(3)4)25-14-17-42-19-25)15-16-36-34(8)26(18-27(40)41-10)31(5)20-33(7)30(43-22-39)38(28,36)47-35(9,45-36)46-37(33,34)21-31/h14,17,19,22,24,26,28-30H,3,11-13,15-16,18,20-21H2,1-2,4-10H3.

What are the key properties of methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate?

methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate has a molecular weight of 654.84 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate is sourced from PubChem (CID 138465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).