2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid

C20H30O5 — CID 162858706

About 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid

2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid (PubChem CID 162858706) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid
• PubChem CID: 162858706
• Molecular Formula: C20H30O5
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.21
• IUPAC Name: 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)[C@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1
• InChI: InChI=1S/C20H30O5/c1-13-6-5-10-20(4)17(25-20)12-15(14(2)18(22)23)9-11-19(3,24)16(21)8-7-13/h6,15,17,24H,2,5,7-12H2,1,3-4H3,(H,22,23)/t15-,17+,19-,20-/m0/s1
• InChIKey: BUGWIYVUMIYWKH-RKOGWWSCSA-N
• XLogP: 3.41
• TPSA: 87.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid?

The IUPAC name of 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid (CID 162858706) is 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid?

The canonical SMILES for 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1.

What is the InChIKey of 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid?

The InChIKey is BUGWIYVUMIYWKH-RKOGWWSCSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-6-5-10-20(4)17(25-20)12-15(14(2)18(22)23)9-11-19(3,24)16(21)8-7-13/h6,15,17,24H,2,5,7-12H2,1,3-4H3,(H,22,23)/t15-,17+,19-,20-/m0/s1.

What are the key properties of 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid?

2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,6S,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoic acid is sourced from PubChem (CID 162858706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).