(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal

C23H36O2 — CID 169312068

About (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal

(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal (PubChem CID 169312068) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal.

Molecular Properties

• Compound Name: (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
• PubChem CID: 169312068
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC3C[C@]312
• InChI: InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15?,16+,17-,18+,19+,20?,21-,22-,23+/m1/s1
• InChIKey: AMHYNJZGKPXOOP-DZIBMVQFSA-N
• XLogP: 5.11
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal?

The IUPAC name of (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal (CID 169312068) is (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal.

What is the SMILES notation for (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal?

The canonical SMILES for (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC3C[C@]312.

What is the InChIKey of (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal?

The InChIKey is AMHYNJZGKPXOOP-DZIBMVQFSA-N. The full InChI is InChI=1S/C23H36O2/c1-14(13-24)17-5-6-18-16-11-20(25-4)23-12-15(23)7-10-22(23,3)19(16)8-9-21(17,18)2/h13-20H,5-12H2,1-4H3/t14-,15?,16+,17-,18+,19+,20?,21-,22-,23+/m1/s1.

What are the key properties of (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal?

(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal has a molecular weight of 344.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal is sourced from PubChem (CID 169312068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).