(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol

C14H14O4 — CID 163080413

IUPAC(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@H](O)CO2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H14O4/c1-2-3-4-5-6-11-12-13(17-12)14(18-11)8-7-10(15)9-16-14/h6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyMWGUGTQWSKWBQS-ASEORRQLSA-N
MW246.26 g/mol
LogP0.56
Rot. Bonds

About (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol

(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol (PubChem CID 163080413) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol.

Molecular Properties

Compound Name(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
PubChem CID163080413
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@H](O)CO2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H14O4/c1-2-3-4-5-6-11-12-13(17-12)14(18-11)8-7-10(15)9-16-14/h6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKeyMWGUGTQWSKWBQS-ASEORRQLSA-N
XLogP0.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 100982289
(1R,2S,4Z,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 162870770
[(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875033
[(1S,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875034
(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
CID 162910250
(1S,2S,3'R,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
CID 163048141
(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163185525
[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 163189538
(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
CID 163191082
[(1R,2R,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 5471461
2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 54501731
(2e,3s,4r,5r)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.5] decane
CID 11481620

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol?
The IUPAC name of (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol (CID 163080413) is (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol.
What is the SMILES notation for (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol?
The canonical SMILES for (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol is CC#CC#CC=C1O[C@@]2(CC[C@H](O)CO2)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol?
The InChIKey is MWGUGTQWSKWBQS-ASEORRQLSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-3-4-5-6-11-12-13(17-12)14(18-11)8-7-10(15)9-16-14/h6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,14-/m0/s1.
What are the key properties of (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol?
(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol has a molecular weight of 246.26 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol is sourced from PubChem (CID 163080413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).