(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

C26H42O2 — CID 160533939

About (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane

(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (PubChem CID 160533939) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
• PubChem CID: 160533939
• Molecular Formula: C26H42O2
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.32
• IUPAC Name: (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
• SMILES: C=C(C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H42O2/c1-15(2)17-8-9-18-21-19(11-13-25(17,18)6)26(7)12-10-16(3)14-20(26)22-23(21)28-24(4,5)27-22/h16-23H,1,8-14H2,2-7H3/t16-,17+,18-,19-,20+,21-,22+,23+,25+,26+/m0/s1
• InChIKey: AGSJGFIOSFQCJX-QAXWXBOBSA-N
• XLogP: 6.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?

The IUPAC name of (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane (CID 160533939) is (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane.

What is the SMILES notation for (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?

The canonical SMILES for (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is C=C(C)[C@H]1CC[C@H]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?

The InChIKey is AGSJGFIOSFQCJX-QAXWXBOBSA-N. The full InChI is InChI=1S/C26H42O2/c1-15(2)17-8-9-18-21-19(11-13-25(17,18)6)26(7)12-10-16(3)14-20(26)22-23(21)28-24(4,5)27-22/h16-23H,1,8-14H2,2-7H3/t16-,17+,18-,19-,20+,21-,22+,23+,25+,26+/m0/s1.

What are the key properties of (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane?

(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane has a molecular weight of 386.62 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane is sourced from PubChem (CID 160533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).