2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid

C31H46O7 — CID 163005746

About 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid

2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid (PubChem CID 163005746) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid
• PubChem CID: 163005746
• Molecular Formula: C31H46O7
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.32
• IUPAC Name: 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid
• SMILES: CC(=O)OC1CC2(C)C(COC(=O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C31H46O7/c1-17(2)9-8-10-20(27(34)35)25-22-16-37-28(36)26-29(5)13-12-23(33)18(3)21(29)11-14-30(26,6)31(22,7)15-24(25)38-19(4)32/h9,18,21-24,26,33H,8,10-16H2,1-7H3,(H,34,35)
• InChIKey: RXYYVWRVSPGGIO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid?

The IUPAC name of 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid (CID 163005746) is 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid.

What is the SMILES notation for 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid?

The canonical SMILES for 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid is CC(=O)OC1CC2(C)C(COC(=O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid?

The InChIKey is RXYYVWRVSPGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O7/c1-17(2)9-8-10-20(27(34)35)25-22-16-37-28(36)26-29(5)13-12-23(33)18(3)21(29)11-14-30(26,6)31(22,7)15-24(25)38-19(4)32/h9,18,21-24,26,33H,8,10-16H2,1-7H3,(H,34,35).

What are the key properties of 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid?

2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid has a molecular weight of 530.70 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyloxy-14-hydroxy-1,2,11,15-tetramethyl-9-oxo-8-oxatetracyclo[8.8.0.02,6.011,16]octadecan-5-ylidene)-6-methylhept-5-enoic acid is sourced from PubChem (CID 163005746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).