ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

C21H32O5 — CID 163012611

IUPACethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O5/c1-5-25-19(23)15(2)16-11-13-20(3,24)17(22)10-8-6-7-9-12-21(4)18(14-16)26-21/h6-7,16,18,24H,2,5,8-14H2,1,3-4H3/b7-6+/t16-,18+,20-,21+/m1/s1
InChIKeyDDYTYSVCDPIUID-UWQKZCFLSA-N
MW364.48 g/mol
LogP3.50
Rot. Bonds3

About ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (PubChem CID 163012611) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
PubChem CID163012611
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O5/c1-5-25-19(23)15(2)16-11-13-20(3,24)17(22)10-8-6-7-9-12-21(4)18(14-16)26-21/h6-7,16,18,24H,2,5,8-14H2,1,3-4H3/b7-6+/t16-,18+,20-,21+/m1/s1
InChIKeyDDYTYSVCDPIUID-UWQKZCFLSA-N
XLogP3.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (CID 163012611) is ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C=C/CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The InChIKey is DDYTYSVCDPIUID-UWQKZCFLSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-25-19(23)15(2)16-11-13-20(3,24)17(22)10-8-6-7-9-12-21(4)18(14-16)26-21/h6-7,16,18,24H,2,5,8-14H2,1,3-4H3/b7-6+/t16-,18+,20-,21+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate has a molecular weight of 364.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,14-dimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is sourced from PubChem (CID 163012611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).