(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol

C18H28O8 — CID 58488625

IUPAC(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol
SMILESOC1OC[C@]23CCC[C@@]24COC(O)[C@]2(CCC[C@]12COC3O)COC4O
InChIInChI=1S/C18H28O8/c19-11-15-3-1-4-16(15)8-24-14(22)18(10-26-12(16)20)6-2-5-17(18,9-25-11)13(21)23-7-15/h11-14,19-22H,1-10H2/t11?,12?,13?,14?,15-,16-,17-,18-/m0/s1
InChIKeyXIHWOVQAGUBTKN-PIQTTYAISA-N
MW372.41 g/mol
LogP-0.32
Rot. Bonds

About (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol

(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol (PubChem CID 58488625) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol.

Molecular Properties

Compound Name(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol
PubChem CID58488625
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol
SMILESOC1OC[C@]23CCC[C@@]24COC(O)[C@]2(CCC[C@]12COC3O)COC4O
InChIInChI=1S/C18H28O8/c19-11-15-3-1-4-16(15)8-24-14(22)18(10-26-12(16)20)6-2-5-17(18,9-25-11)13(21)23-7-15/h11-14,19-22H,1-10H2/t11?,12?,13?,14?,15-,16-,17-,18-/m0/s1
InChIKeyXIHWOVQAGUBTKN-PIQTTYAISA-N
XLogP-0.32
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol?
The IUPAC name of (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol (CID 58488625) is (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol.
What is the SMILES notation for (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol?
The canonical SMILES for (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol is OC1OC[C@]23CCC[C@@]24COC(O)[C@]2(CCC[C@]12COC3O)COC4O.
What is the InChIKey of (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol?
The InChIKey is XIHWOVQAGUBTKN-PIQTTYAISA-N. The full InChI is InChI=1S/C18H28O8/c19-11-15-3-1-4-16(15)8-24-14(22)18(10-26-12(16)20)6-2-5-17(18,9-25-11)13(21)23-7-15/h11-14,19-22H,1-10H2/t11?,12?,13?,14?,15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol?
(1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol has a molecular weight of 372.41 g/mol, XLogP of -0.32, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S,13S)-7,15,18,21-tetraoxapentacyclo[11.3.3.35,9.01,5.09,13]docosane-6,14,17,20-tetrol is sourced from PubChem (CID 58488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).