[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate

C19H28O8 — CID 162984049

IUPAC[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1
InChIKeyFWGYSXFXRHTSJT-JKEBHUFOSA-N
MW384.43 g/mol
LogP-0.23
Rot. Bonds2

About [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate

[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate (PubChem CID 162984049) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
PubChem CID162984049
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1
InChIKeyFWGYSXFXRHTSJT-JKEBHUFOSA-N
XLogP-0.23
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate (CID 162984049) is [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate?
The InChIKey is FWGYSXFXRHTSJT-JKEBHUFOSA-N. The full InChI is InChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1.
What are the key properties of [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate?
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate has a molecular weight of 384.43 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162984049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).