(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol

C25H40O2 — CID 20831048

About (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol

(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol (PubChem CID 20831048) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol.

Molecular Properties

• Compound Name: (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
• PubChem CID: 20831048
• Molecular Formula: C25H40O2
• Molecular Weight: 372.59 g/mol
• Exact Mass: 372.30
• IUPAC Name: (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3CC312
• InChI: InChI=1S/C25H40O2/c1-16(6-5-13-26)19-7-8-20-18-14-22(27-4)25-15-17(25)9-12-24(25,3)21(18)10-11-23(19,20)2/h5-6,16-22,26H,7-15H2,1-4H3/b6-5+/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25?/m1/s1
• InChIKey: FEDKYGJROLMZTK-SOTWSMFESA-N
• XLogP: 5.45
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol?

The IUPAC name of (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol (CID 20831048) is (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol.

What is the SMILES notation for (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol?

The canonical SMILES for (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3CC312.

What is the InChIKey of (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol?

The InChIKey is FEDKYGJROLMZTK-SOTWSMFESA-N. The full InChI is InChI=1S/C25H40O2/c1-16(6-5-13-26)19-7-8-20-18-14-22(27-4)25-15-17(25)9-12-24(25,3)21(18)10-11-23(19,20)2/h5-6,16-22,26H,7-15H2,1-4H3/b6-5+/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25?/m1/s1.

What are the key properties of (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol?

(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol has a molecular weight of 372.59 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol is sourced from PubChem (CID 20831048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).