methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate

C15H18O8 — CID 162981234

IUPACmethyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@]34OC(=O)[C@@H]([C@H](C)O)[C@@H]3O[C@H](O[C@@H]1O)[C@@H]24
InChIInChI=1S/C15H18O8/c1-5(16)7-10-15(23-13(7)19)4-3-6-8(11(17)20-2)12(18)22-14(21-10)9(6)15/h3-10,12,14,16,18H,1-2H3/t5-,6+,7-,8+,9+,10-,12-,14+,15+/m0/s1
InChIKeyVLBNONAQDKTJCU-ITZSIPTMSA-N
MW326.30 g/mol
LogP-1.06
Rot. Bonds2

About methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate

methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate (PubChem CID 162981234) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
PubChem CID162981234
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Namemethyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@]34OC(=O)[C@@H]([C@H](C)O)[C@@H]3O[C@H](O[C@@H]1O)[C@@H]24
InChIInChI=1S/C15H18O8/c1-5(16)7-10-15(23-13(7)19)4-3-6-8(11(17)20-2)12(18)22-14(21-10)9(6)15/h3-10,12,14,16,18H,1-2H3/t5-,6+,7-,8+,9+,10-,12-,14+,15+/m0/s1
InChIKeyVLBNONAQDKTJCU-ITZSIPTMSA-N
XLogP-1.06
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate (CID 162981234) is methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate is COC(=O)[C@H]1[C@H]2C=C[C@]34OC(=O)[C@@H]([C@H](C)O)[C@@H]3O[C@H](O[C@@H]1O)[C@@H]24.
What is the InChIKey of methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
The InChIKey is VLBNONAQDKTJCU-ITZSIPTMSA-N. The full InChI is InChI=1S/C15H18O8/c1-5(16)7-10-15(23-13(7)19)4-3-6-8(11(17)20-2)12(18)22-14(21-10)9(6)15/h3-10,12,14,16,18H,1-2H3/t5-,6+,7-,8+,9+,10-,12-,14+,15+/m0/s1.
What are the key properties of methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate?
methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate has a molecular weight of 326.30 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate is sourced from PubChem (CID 162981234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).