(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol

C13H18O3 — CID 15958468

IUPAC(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol
SMILESCC#C/C=C1/CC2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3/b10-6-/t11-,12+,13?/m1/s1
InChIKeyRZEXIMRXKVYRLP-HEZLASQDSA-N
MW222.28 g/mol
LogP1.00
Rot. Bonds

About (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol

(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol (PubChem CID 15958468) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol.

Molecular Properties

Compound Name(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol
PubChem CID15958468
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol
SMILESCC#C/C=C1/CC2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3/b10-6-/t11-,12+,13?/m1/s1
InChIKeyRZEXIMRXKVYRLP-HEZLASQDSA-N
XLogP1.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol?
The IUPAC name of (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol (CID 15958468) is (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol.
What is the SMILES notation for (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol?
The canonical SMILES for (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol is CC#C/C=C1/CC2(CCCCO2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol?
The InChIKey is RZEXIMRXKVYRLP-HEZLASQDSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3/b10-6-/t11-,12+,13?/m1/s1.
What are the key properties of (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol?
(2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol has a molecular weight of 222.28 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,4S)-2-but-2-ynylidene-6-oxaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 15958468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).