trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one

C19H36O5 — CID 11302369

IUPACtrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one
SMILESCCCCCCCCCCCCC(O)[C@@]1(O)C(=O)CC(OC)[C@H]1O
InChIInChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-16(20)19(23)17(21)14-15(24-2)18(19)22/h15-16,18,20,22-23H,3-14H2,1-2H3/t15?,16?,18-,19-/m1/s1
InChIKeyXFXXIWXKQFLSOS-LRMJVLKBSA-N
MW344.49 g/mol
LogP2.74
Rot. Bonds13

About trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one

trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one (PubChem CID 11302369) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one
PubChem CID11302369
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Nametrans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one
SMILESCCCCCCCCCCCCC(O)[C@@]1(O)C(=O)CC(OC)[C@H]1O
InChIInChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-16(20)19(23)17(21)14-15(24-2)18(19)22/h15-16,18,20,22-23H,3-14H2,1-2H3/t15?,16?,18-,19-/m1/s1
InChIKeyXFXXIWXKQFLSOS-LRMJVLKBSA-N
XLogP2.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one (CID 11302369) is trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one is CCCCCCCCCCCCC(O)[C@@]1(O)C(=O)CC(OC)[C@H]1O.
What is the InChIKey of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one?
The InChIKey is XFXXIWXKQFLSOS-LRMJVLKBSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-16(20)19(23)17(21)14-15(24-2)18(19)22/h15-16,18,20,22-23H,3-14H2,1-2H3/t15?,16?,18-,19-/m1/s1.
What are the key properties of trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one?
trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one has a molecular weight of 344.49 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2,3-dihydroxy-2-(1-hydroxytridecyl)-4-methoxycyclopentan-1-one is sourced from PubChem (CID 11302369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).