(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione

C14H26O7 — CID 21352011

IUPAC(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione
SMILESCCCCCCCC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-9(16)11(18)13(20)14(21)12(19)10(17)8-15/h10,12-15,17,19-21H,2-8H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyBJLLRGIKYIJCAL-ZZVYKPCYSA-N
MW306.36 g/mol
LogP-1.08
Rot. Bonds12

About (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione

(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione (PubChem CID 21352011) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione.

Molecular Properties

Compound Name(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione
PubChem CID21352011
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione
SMILESCCCCCCCC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-9(16)11(18)13(20)14(21)12(19)10(17)8-15/h10,12-15,17,19-21H,2-8H2,1H3/t10-,12-,13+,14+/m1/s1
InChIKeyBJLLRGIKYIJCAL-ZZVYKPCYSA-N
XLogP-1.08
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione?
The IUPAC name of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione (CID 21352011) is (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione.
What is the SMILES notation for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione?
The canonical SMILES for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione is CCCCCCCC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione?
The InChIKey is BJLLRGIKYIJCAL-ZZVYKPCYSA-N. The full InChI is InChI=1S/C14H26O7/c1-2-3-4-5-6-7-9(16)11(18)13(20)14(21)12(19)10(17)8-15/h10,12-15,17,19-21H,2-8H2,1H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione?
(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione has a molecular weight of 306.36 g/mol, XLogP of -1.08, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxytetradecane-6,7-dione is sourced from PubChem (CID 21352011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).