(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

C26H44O6 — CID 101244648

About (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 101244648) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

• Compound Name: (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
• PubChem CID: 101244648
• Molecular Formula: C26H44O6
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.31
• IUPAC Name: (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
• SMILES: C=C1C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@@H]2C
• InChI: InChI=1S/C26H44O6/c1-13-12-14(2)21-17(5)23(32-26(10,11)30-21)18(6)24(27)28-19(7)15(3)22-16(4)20(13)29-25(8,9)31-22/h14-23H,1,12H2,2-11H3/t14-,15-,16-,17+,18+,19+,20-,21-,22-,23-/m0/s1
• InChIKey: LKJBSRYSAAZUGI-QUJASINTSA-N
• XLogP: 5.10
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?

The IUPAC name of (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (CID 101244648) is (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.

What is the SMILES notation for (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?

The canonical SMILES for (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is C=C1C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@@H]2C.

What is the InChIKey of (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?

The InChIKey is LKJBSRYSAAZUGI-QUJASINTSA-N. The full InChI is InChI=1S/C26H44O6/c1-13-12-14(2)21-17(5)23(32-26(10,11)30-21)18(6)24(27)28-19(7)15(3)22-16(4)20(13)29-25(8,9)31-22/h14-23H,1,12H2,2-11H3/t14-,15-,16-,17+,18+,19+,20-,21-,22-,23-/m0/s1.

What are the key properties of (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?

(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 452.63 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 101244648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).