(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one

C22H42O4 — CID 70377551

IUPAC(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(O)C(C)CCC
InChIInChI=1S/C22H42O4/c1-4-6-7-8-9-10-12-17-20(25)15-21(26)22(17)19(24)14-13-18(23)16(3)11-5-2/h16-19,21-24,26H,4-15H2,1-3H3/t16?,17-,18?,19?,21+,22-/m0/s1
InChIKeyNKMKUPXHFVRQDI-WACHOIIOSA-N
MW370.57 g/mol
LogP4.24
Rot. Bonds14

About (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one

(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one (PubChem CID 70377551) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
PubChem CID70377551
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(O)C(C)CCC
InChIInChI=1S/C22H42O4/c1-4-6-7-8-9-10-12-17-20(25)15-21(26)22(17)19(24)14-13-18(23)16(3)11-5-2/h16-19,21-24,26H,4-15H2,1-3H3/t16?,17-,18?,19?,21+,22-/m0/s1
InChIKeyNKMKUPXHFVRQDI-WACHOIIOSA-N
XLogP4.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one (CID 70377551) is (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one is CCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(O)C(C)CCC.
What is the InChIKey of (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The InChIKey is NKMKUPXHFVRQDI-WACHOIIOSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-6-7-8-9-10-12-17-20(25)15-21(26)22(17)19(24)14-13-18(23)16(3)11-5-2/h16-19,21-24,26H,4-15H2,1-3H3/t16?,17-,18?,19?,21+,22-/m0/s1.
What are the key properties of (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one has a molecular weight of 370.57 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one is sourced from PubChem (CID 70377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).