(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol

C13H20O4 — CID 162865440

IUPAC(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
SMILESCC/C=C/C=C1/CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-10-9-16-13(12(10)15)7-6-11(8-14)17-13/h3-5,11-12,14-15H,2,6-9H2,1H3/b4-3+,10-5-/t11-,12+,13+/m0/s1
InChIKeyXARYPOJIZIDWQJ-ONGAXHFCSA-N
MW240.30 g/mol
LogP1.14
Rot. Bonds3

About (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol

(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol (PubChem CID 162865440) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol.

Molecular Properties

Compound Name(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
PubChem CID162865440
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
SMILESCC/C=C/C=C1/CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-10-9-16-13(12(10)15)7-6-11(8-14)17-13/h3-5,11-12,14-15H,2,6-9H2,1H3/b4-3+,10-5-/t11-,12+,13+/m0/s1
InChIKeyXARYPOJIZIDWQJ-ONGAXHFCSA-N
XLogP1.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol?
The IUPAC name of (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol (CID 162865440) is (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol.
What is the SMILES notation for (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol?
The canonical SMILES for (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol is CC/C=C/C=C1/CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O.
What is the InChIKey of (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol?
The InChIKey is XARYPOJIZIDWQJ-ONGAXHFCSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-10-9-16-13(12(10)15)7-6-11(8-14)17-13/h3-5,11-12,14-15H,2,6-9H2,1H3/b4-3+,10-5-/t11-,12+,13+/m0/s1.
What are the key properties of (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol?
(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol has a molecular weight of 240.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol is sourced from PubChem (CID 162865440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).