[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate

C25H38O8 — CID 122179263

IUPAC[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)CO
InChIInChI=1S/C25H38O8/c1-14(13-26)11-19(27)31-21-16(3)12-17-20(28)15(2)7-9-23(4,5)18-8-10-24(6,33-18)22(29)25(21,30)32-17/h7,9,11,15-18,21-22,26,29-30H,8,10,12-13H2,1-6H3/b9-7+,14-11+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1
InChIKeyXMQYQZWCUZLFBV-ZZVNWHJRSA-N
MW466.57 g/mol
LogP2.05
Rot. Bonds3

About [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate

[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate (PubChem CID 122179263) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID122179263
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)CO
InChIInChI=1S/C25H38O8/c1-14(13-26)11-19(27)31-21-16(3)12-17-20(28)15(2)7-9-23(4,5)18-8-10-24(6,33-18)22(29)25(21,30)32-17/h7,9,11,15-18,21-22,26,29-30H,8,10,12-13H2,1-6H3/b9-7+,14-11+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1
InChIKeyXMQYQZWCUZLFBV-ZZVNWHJRSA-N
XLogP2.05
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate (CID 122179263) is [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate is C/C(=C\C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O)CO.
What is the InChIKey of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is XMQYQZWCUZLFBV-ZZVNWHJRSA-N. The full InChI is InChI=1S/C25H38O8/c1-14(13-26)11-19(27)31-21-16(3)12-17-20(28)15(2)7-9-23(4,5)18-8-10-24(6,33-18)22(29)25(21,30)32-17/h7,9,11,15-18,21-22,26,29-30H,8,10,12-13H2,1-6H3/b9-7+,14-11+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate?
[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 466.57 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 122179263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).