(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

C13H20O6 — CID 172749823

IUPAC(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@H]31
InChIInChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3/t8-,9-,10+,12+,13-/m1/s1
InChIKeyKFHLOSLXXIXBMW-SFBVEUQXSA-N
MW272.30 g/mol
LogP-0.04
Rot. Bonds4

About (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 172749823) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID172749823
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@H]31
InChIInChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3/t8-,9-,10+,12+,13-/m1/s1
InChIKeyKFHLOSLXXIXBMW-SFBVEUQXSA-N
XLogP-0.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one with MolForge

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Related Compounds

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CID 11572139
lappaceolide A
CID 11622716
Angiopterlactone B
CID 44140152
(3S,3aR,6aS)-3-Dodecyl-6a-hydroxymethyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 44276131
(3S,3aR,6aR)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276145
Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(3S,3aR,6R,6aS)-6-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276098
(3R,3aS,6aS)-6a-Hydroxymethyl-3-undecyl-tetrahydro-furo[3,4-b]furan-2,4-dione
CID 44276139
(5R,6S)-9-Dodecyl-6-hydroxymethyl-1,7-dioxa-spiro[4.4]nonane-2,8-dione
CID 44276150
Cephalosporolide I
CID 102234230

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 172749823) is (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is CCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@H]31.
What is the InChIKey of (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is KFHLOSLXXIXBMW-SFBVEUQXSA-N. The full InChI is InChI=1S/C13H20O6/c1-2-3-4-5-13(16)9-11(15)17-7-12(9)10(19-13)8(14)6-18-12/h8-10,14,16H,2-7H2,1H3/t8-,9-,10+,12+,13-/m1/s1.
What are the key properties of (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one?
(1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one has a molecular weight of 272.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R,8R)-4,7-dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 172749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).