2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid

C22H36O8 — CID 44568406

IUPAC2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H36O8/c1-13(19(25)26)15-6-9-20(3,27)17-8-11-22(5,30-17)16(24)7-10-21(4,28)18(12-15)29-14(2)23/h15-18,24,27-28H,1,6-12H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20-,21+,22-/m1/s1
InChIKeyDTBIJVSZQRYFFB-XHMTVPDMSA-N
MW428.52 g/mol
LogP1.94
Rot. Bonds3

About 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid

2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid (PubChem CID 44568406) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
PubChem CID44568406
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Name2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C1
InChIInChI=1S/C22H36O8/c1-13(19(25)26)15-6-9-20(3,27)17-8-11-22(5,30-17)16(24)7-10-21(4,28)18(12-15)29-14(2)23/h15-18,24,27-28H,1,6-12H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20-,21+,22-/m1/s1
InChIKeyDTBIJVSZQRYFFB-XHMTVPDMSA-N
XLogP1.94
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid (CID 44568406) is 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C1.
What is the InChIKey of 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
The InChIKey is DTBIJVSZQRYFFB-XHMTVPDMSA-N. The full InChI is InChI=1S/C22H36O8/c1-13(19(25)26)15-6-9-20(3,27)17-8-11-22(5,30-17)16(24)7-10-21(4,28)18(12-15)29-14(2)23/h15-18,24,27-28H,1,6-12H2,2-5H3,(H,25,26)/t15-,16+,17+,18-,20-,21+,22-/m1/s1.
What are the key properties of 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid?
2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid has a molecular weight of 428.52 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7R,8S,11S,12R)-7-acetyloxy-2,8,11-trihydroxy-2,8,12-trimethyl-15-oxabicyclo[10.2.1]pentadecan-5-yl]prop-2-enoic acid is sourced from PubChem (CID 44568406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).