(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione

C15H15NO6 — CID 102137641

IUPAC(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione
SMILESO=C1O[C@H]([C@H](O)CO)C(=O)[C@@]1(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H15NO6/c17-7-11(18)12-13(19)15(21,14(20)22-12)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-18,21H,5,7H2/t11-,12-,15+/m1/s1
InChIKeyBNQDYEDASYVKFP-JMSVASOKSA-N
MW305.29 g/mol
LogP-0.71
Rot. Bonds4

About (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione

(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione (PubChem CID 102137641) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione
PubChem CID102137641
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione
SMILESO=C1O[C@H]([C@H](O)CO)C(=O)[C@@]1(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H15NO6/c17-7-11(18)12-13(19)15(21,14(20)22-12)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-18,21H,5,7H2/t11-,12-,15+/m1/s1
InChIKeyBNQDYEDASYVKFP-JMSVASOKSA-N
XLogP-0.71
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S)-6-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-3-methylsulfanylpiperazine-2,5-dione
CID 166630543
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
(2S,3R,4S,5R)-2-(1H-indol-3-ylmethyl)oxane-2,3,4,5-tetrol
CID 91122601
(3S,4S,5S)-4-(1H-indol-3-yl)-2-oxo-5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolane-3-carboxylic acid
CID 101496637
1-cyclopropyl-2-(1H-indol-3-ylmethylamino)ethanol
CID 63295277
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one
CID 82385854

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione (CID 102137641) is (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione is O=C1O[C@H]([C@H](O)CO)C(=O)[C@@]1(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione?
The InChIKey is BNQDYEDASYVKFP-JMSVASOKSA-N. The full InChI is InChI=1S/C15H15NO6/c17-7-11(18)12-13(19)15(21,14(20)22-12)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-18,21H,5,7H2/t11-,12-,15+/m1/s1.
What are the key properties of (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione?
(3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione has a molecular weight of 305.29 g/mol, XLogP of -0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-3-(1H-indol-3-ylmethyl)oxolane-2,4-dione is sourced from PubChem (CID 102137641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).