[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate

C29H42O5 — CID 102261406

About [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate

[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate (PubChem CID 102261406) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
• PubChem CID: 102261406
• Molecular Formula: C29H42O5
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.30
• IUPAC Name: [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)Oc4c(C)c(C)oc(=O)c4C[C@@H]23)[C@]1(C)CCC=C(C)C
• InChI: InChI=1S/C29H42O5/c1-17(2)10-9-13-28(7)22-11-15-29(8)23(27(22,6)14-12-24(28)33-20(5)30)16-21-25(34-29)18(3)19(4)32-26(21)31/h10,22-24H,9,11-16H2,1-8H3/t22-,23+,24+,27+,28+,29-/m1/s1
• InChIKey: OFBUMFYNHBYAFB-OWVYNZCOSA-N
• XLogP: 6.46
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate?

The IUPAC name of [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate (CID 102261406) is [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate.

What is the SMILES notation for [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate?

The canonical SMILES for [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)Oc4c(C)c(C)oc(=O)c4C[C@@H]23)[C@]1(C)CCC=C(C)C.

What is the InChIKey of [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate?

The InChIKey is OFBUMFYNHBYAFB-OWVYNZCOSA-N. The full InChI is InChI=1S/C29H42O5/c1-17(2)10-9-13-28(7)22-11-15-29(8)23(27(22,6)14-12-24(28)33-20(5)30)16-21-25(34-29)18(3)19(4)32-26(21)31/h10,22-24H,9,11-16H2,1-8H3/t22-,23+,24+,27+,28+,29-/m1/s1.

What are the key properties of [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate?

[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate has a molecular weight of 470.65 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate is sourced from PubChem (CID 102261406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).