ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate

C24H38O7 — CID 24970446

IUPACethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C24H38O7/c1-7-28-21(26)15(2)17-8-11-22(4,27)18-9-12-23(5,30-18)19(29-16(3)25)10-13-24(6)20(14-17)31-24/h17-20,27H,2,7-14H2,1,3-6H3/t17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyQBSDPJHIJCCDHV-FCMACYBESA-N
MW438.56 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate

ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate (PubChem CID 24970446) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
PubChem CID24970446
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Nameethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C24H38O7/c1-7-28-21(26)15(2)17-8-11-22(4,27)18-9-12-23(5,30-18)19(29-16(3)25)10-13-24(6)20(14-17)31-24/h17-20,27H,2,7-14H2,1,3-6H3/t17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyQBSDPJHIJCCDHV-FCMACYBESA-N
XLogP3.46
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate (CID 24970446) is ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
The InChIKey is QBSDPJHIJCCDHV-FCMACYBESA-N. The full InChI is InChI=1S/C24H38O7/c1-7-28-21(26)15(2)17-8-11-22(4,27)18-9-12-23(5,30-18)19(29-16(3)25)10-13-24(6)20(14-17)31-24/h17-20,27H,2,7-14H2,1,3-6H3/t17-,18+,19+,20-,22-,23-,24+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate?
ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate has a molecular weight of 438.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate is sourced from PubChem (CID 24970446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).