(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione

C17H32O6 — CID 91478022

IUPAC(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione
SMILESCCCCCCCCCCCC(O)[C@H](O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-13(19)15(21)17(23)16(22)14(20)12-18/h13-15,18-21H,2-12H2,1H3/t13?,14-,15+/m1/s1
InChIKeyDCZNSQKXYNISDA-DMJDIKPUSA-N
MW332.44 g/mol
LogP1.12
Rot. Bonds15

About (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione

(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione (PubChem CID 91478022) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione.

Molecular Properties

Compound Name(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione
PubChem CID91478022
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione
SMILESCCCCCCCCCCCC(O)[C@H](O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-13(19)15(21)17(23)16(22)14(20)12-18/h13-15,18-21H,2-12H2,1H3/t13?,14-,15+/m1/s1
InChIKeyDCZNSQKXYNISDA-DMJDIKPUSA-N
XLogP1.12
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

D-glycero-D-manno-2-Octulose
CID 102060354
Succistearin
CID 57357863
n-Butyl-DPD
CID 25023205
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
(2S)-1,2-dihydroxyundecane-3,4-dione
CID 45267702
(2S)-1,2-dihydroxynonane-3,4-dione
CID 45267703
Dipalmitoylglycerol
CID 18763824
1,2-Dihydroxyhenicosan-4-one
CID 11089165
Ethyl glucose
CID 18650032
12-Keto-10,11-dihydroxystearic acid
CID 349304
Dibutanoylglycerol
CID 21502771
Decanoylglycerol
CID 21960576

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione?
The IUPAC name of (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione (CID 91478022) is (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione.
What is the SMILES notation for (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione?
The canonical SMILES for (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione is CCCCCCCCCCCC(O)[C@H](O)C(=O)C(=O)[C@H](O)CO.
What is the InChIKey of (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione?
The InChIKey is DCZNSQKXYNISDA-DMJDIKPUSA-N. The full InChI is InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-13(19)15(21)17(23)16(22)14(20)12-18/h13-15,18-21H,2-12H2,1H3/t13?,14-,15+/m1/s1.
What are the key properties of (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione?
(2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione has a molecular weight of 332.44 g/mol, XLogP of 1.12, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1,2,5,6-tetrahydroxyheptadecane-3,4-dione is sourced from PubChem (CID 91478022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).