[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate

C30H48O4 — CID 45044421

About [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate

[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate (PubChem CID 45044421) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate.

Molecular Properties

• Compound Name: [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
• PubChem CID: 45044421
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C3CCC4(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CCC4[C@@]34CC[C@]2(C1)OO4
• InChI: InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,19-21,23-26H,10-18H2,1-7H3/b9-8+/t20-,21+,23?,24?,25?,26?,27?,28?,29+,30-/m0/s1
• InChIKey: KANYZLRHIUEPFK-CNJNLYGFSA-N
• XLogP: 7.27
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?

The IUPAC name of [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate (CID 45044421) is [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate.

What is the SMILES notation for [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?

The canonical SMILES for [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CCC4[C@@]34CC[C@]2(C1)OO4.

What is the InChIKey of [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?

The InChIKey is KANYZLRHIUEPFK-CNJNLYGFSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,19-21,23-26H,10-18H2,1-7H3/b9-8+/t20-,21+,23?,24?,25?,26?,27?,28?,29+,30-/m0/s1.

What are the key properties of [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate?

[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate has a molecular weight of 472.71 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate is sourced from PubChem (CID 45044421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).