(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid

C22H18O7 — CID 87686038

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc3ccc4cccc5ccc(c2)c3c45)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyPLSFGBXKRWEHFF-SXFAUFNYSA-N
MW394.38 g/mol
LogP1.86
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid (PubChem CID 87686038) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
PubChem CID87686038
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc3ccc4cccc5ccc(c2)c3c45)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyPLSFGBXKRWEHFF-SXFAUFNYSA-N
XLogP1.86
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid (CID 87686038) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2cc3ccc4cccc5ccc(c2)c3c45)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid?
The InChIKey is PLSFGBXKRWEHFF-SXFAUFNYSA-N. The full InChI is InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 87686038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).