trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione

C7H10O7 — CID 91444859

IUPACtrans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione
SMILESO=C1[C@@H](O)[C@H](O)C(=O)C1(O)C(O)CO
InChIInChI=1S/C7H10O7/c8-1-2(9)7(14)5(12)3(10)4(11)6(7)13/h2-4,8-11,14H,1H2/t2?,3-,4-/m0/s1
InChIKeyJBPWQOUNTIYKTP-WPGAPCHPSA-N
MW206.15 g/mol
LogP-4.06
Rot. Bonds2

About trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione

trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione (PubChem CID 91444859) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione
PubChem CID91444859
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Nametrans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione
SMILESO=C1[C@@H](O)[C@H](O)C(=O)C1(O)C(O)CO
InChIInChI=1S/C7H10O7/c8-1-2(9)7(14)5(12)3(10)4(11)6(7)13/h2-4,8-11,14H,1H2/t2?,3-,4-/m0/s1
InChIKeyJBPWQOUNTIYKTP-WPGAPCHPSA-N
XLogP-4.06
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-4.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione?
The IUPAC name of trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione (CID 91444859) is trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione.
What is the SMILES notation for trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione?
The canonical SMILES for trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione is O=C1[C@@H](O)[C@H](O)C(=O)C1(O)C(O)CO.
What is the InChIKey of trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione?
The InChIKey is JBPWQOUNTIYKTP-WPGAPCHPSA-N. The full InChI is InChI=1S/C7H10O7/c8-1-2(9)7(14)5(12)3(10)4(11)6(7)13/h2-4,8-11,14H,1H2/t2?,3-,4-/m0/s1.
What are the key properties of trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione?
trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione has a molecular weight of 206.15 g/mol, XLogP of -4.06, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,5S)-2-(1,2-dihydroxyethyl)-2,4,5-trihydroxycyclopentane-1,3-dione is sourced from PubChem (CID 91444859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).