[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C42H62O4 — CID 58289282

About [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 58289282) has the molecular formula C42H62O4 and a molecular weight of 630.95 g/mol. Its IUPAC name is [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• PubChem CID: 58289282
• Molecular Formula: C42H62O4
• Molecular Weight: 630.95 g/mol
• Exact Mass: 630.46
• IUPAC Name: [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• SMILES: CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO
• InChI: InChI=1S/C42H62O4/c1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6/h11,13-15,18,25,29,32,34-36,43H,9-10,12,16-17,19-24,26-27H2,1-8H3/b18-14+
• InChIKey: DSSLZUZOKNJGHE-NBVRZTHBSA-N
• XLogP: 10.32
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The IUPAC name of [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 58289282) is [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

What is the SMILES notation for [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The canonical SMILES for [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.

What is the InChIKey of [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The InChIKey is DSSLZUZOKNJGHE-NBVRZTHBSA-N. The full InChI is InChI=1S/C42H62O4/c1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6/h11,13-15,18,25,29,32,34-36,43H,9-10,12,16-17,19-24,26-27H2,1-8H3/b18-14+.

What are the key properties of [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 630.95 g/mol, XLogP of 10.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 58289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).