methyl 2-[(1S,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

C23H36O7 — CID 24970577

IUPACmethyl 2-[(1S,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)OC)[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/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19-,21-,22+,23+/m1/s1
InChIKeyAVJJAJDAJIWWOI-WNGCJKCESA-N
MW424.53 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-[(1S,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

methyl 2-[(1S,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 24970577) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl 2-[(1S,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 Namemethyl 2-[(1S,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 CID24970577
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl 2-[(1S,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)OC)[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/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19-,21-,22+,23+/m1/s1
InChIKeyAVJJAJDAJIWWOI-WNGCJKCESA-N
XLogP3.07
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.07
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 methyl 2-[(1S,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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,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 methyl 2-[(1S,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 24970577) is methyl 2-[(1S,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 methyl 2-[(1S,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 methyl 2-[(1S,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)OC)[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 methyl 2-[(1S,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 AVJJAJDAJIWWOI-WNGCJKCESA-N. The full InChI is InChI=1S/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19-,21-,22+,23+/m1/s1.
What are the key properties of methyl 2-[(1S,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?
methyl 2-[(1S,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 424.53 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,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 24970577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).