[(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-methylpent-2-enoate

C26H40O8 — CID 122179261

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-methylpent-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)C(C)O
InChIInChI=1S/C26H40O8/c1-14-8-10-24(5,6)19-9-11-25(7,34-19)23(30)26(31)22(16(3)12-18(33-26)21(14)29)32-20(28)13-15(2)17(4)27/h8,10,13-14,16-19,22-23,27,30-31H,9,11-12H2,1-7H3/b10-8+,15-13+/t14-,16+,17?,18+,19-,22+,23-,25+,26-/m0/s1
InChIKeyKPOHXWINICIAQL-SIOPPVCOSA-N
MW480.60 g/mol
LogP2.44
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-methylpent-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-methylpent-2-enoate (PubChem CID 122179261) has the molecular formula C26H40O8 and a molecular weight of 480.60 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-methylpent-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-methylpent-2-enoate
PubChem CID122179261
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
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-methylpent-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)C(C)O
InChIInChI=1S/C26H40O8/c1-14-8-10-24(5,6)19-9-11-25(7,34-19)23(30)26(31)22(16(3)12-18(33-26)21(14)29)32-20(28)13-15(2)17(4)27/h8,10,13-14,16-19,22-23,27,30-31H,9,11-12H2,1-7H3/b10-8+,15-13+/t14-,16+,17?,18+,19-,22+,23-,25+,26-/m0/s1
InChIKeyKPOHXWINICIAQL-SIOPPVCOSA-N
XLogP2.44
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 52.44
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-methylpent-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-methylpent-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-methylpent-2-enoate (CID 122179261) 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-methylpent-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-methylpent-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-methylpent-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)C(C)O.
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-methylpent-2-enoate?
The InChIKey is KPOHXWINICIAQL-SIOPPVCOSA-N. The full InChI is InChI=1S/C26H40O8/c1-14-8-10-24(5,6)19-9-11-25(7,34-19)23(30)26(31)22(16(3)12-18(33-26)21(14)29)32-20(28)13-15(2)17(4)27/h8,10,13-14,16-19,22-23,27,30-31H,9,11-12H2,1-7H3/b10-8+,15-13+/t14-,16+,17?,18+,19-,22+,23-,25+,26-/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-methylpent-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-methylpent-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 2.44, 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-methylpent-2-enoate is sourced from PubChem (CID 122179261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).