methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate

C23H36O7 — CID 44568453

IUPACmethyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-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)C/C=C(\C)[C@H](O)C1
InChIInChI=1S/C23H36O7/c1-14-7-8-20(29-16(3)24)23(5)12-10-19(30-23)22(4,27)11-9-17(13-18(14)25)15(2)21(26)28-6/h7,17-20,25,27H,2,8-13H2,1,3-6H3/b14-7+/t17-,18-,19+,20+,22-,23-/m1/s1
InChIKeyQPABIZMBQKAQNF-LAFDYKOISA-N
MW424.53 g/mol
LogP2.83
Rot. Bonds3

About methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate

methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate (PubChem CID 44568453) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate
PubChem CID44568453
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-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)C/C=C(\C)[C@H](O)C1
InChIInChI=1S/C23H36O7/c1-14-7-8-20(29-16(3)24)23(5)12-10-19(30-23)22(4,27)11-9-17(13-18(14)25)15(2)21(26)28-6/h7,17-20,25,27H,2,8-13H2,1,3-6H3/b14-7+/t17-,18-,19+,20+,22-,23-/m1/s1
InChIKeyQPABIZMBQKAQNF-LAFDYKOISA-N
XLogP2.83
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate (CID 44568453) is methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-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)C/C=C(\C)[C@H](O)C1.
What is the InChIKey of methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate?
The InChIKey is QPABIZMBQKAQNF-LAFDYKOISA-N. The full InChI is InChI=1S/C23H36O7/c1-14-7-8-20(29-16(3)24)23(5)12-10-19(30-23)22(4,27)11-9-17(13-18(14)25)15(2)21(26)28-6/h7,17-20,25,27H,2,8-13H2,1,3-6H3/b14-7+/t17-,18-,19+,20+,22-,23-/m1/s1.
What are the key properties of methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate?
methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate has a molecular weight of 424.53 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,5R,7R,8E,11S,12R)-11-acetyloxy-2,7-dihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadec-8-en-5-yl]prop-2-enoate is sourced from PubChem (CID 44568453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).