(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione

C16H20O6 — CID 156581560

IUPAC(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
SMILESC[C@H](O)[C@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9(17)14-5-3-2-4-12(19)16-10(7-15(21)22-14)6-11(18)8-13(16)20/h6,8-9,14,17-18,20H,2-5,7H2,1H3/t9-,14+/m0/s1
InChIKeyAUXDEJONYQAXNK-LKFCYVNXSA-N
MW308.33 g/mol
LogP1.69
Rot. Bonds1

About (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione

(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione (PubChem CID 156581560) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione.

Molecular Properties

Compound Name(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
PubChem CID156581560
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
SMILESC[C@H](O)[C@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9(17)14-5-3-2-4-12(19)16-10(7-15(21)22-14)6-11(18)8-13(16)20/h6,8-9,14,17-18,20H,2-5,7H2,1H3/t9-,14+/m0/s1
InChIKeyAUXDEJONYQAXNK-LKFCYVNXSA-N
XLogP1.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione?
The IUPAC name of (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione (CID 156581560) is (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione.
What is the SMILES notation for (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione?
The canonical SMILES for (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione is C[C@H](O)[C@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1.
What is the InChIKey of (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione?
The InChIKey is AUXDEJONYQAXNK-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H20O6/c1-9(17)14-5-3-2-4-12(19)16-10(7-15(21)22-14)6-11(18)8-13(16)20/h6,8-9,14,17-18,20H,2-5,7H2,1H3/t9-,14+/m0/s1.
What are the key properties of (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione?
(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione has a molecular weight of 308.33 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione is sourced from PubChem (CID 156581560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).