(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

C11H12O3 — CID 11252511

IUPAC(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESC#C/C=C1/O[C@@]2(CCCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C11H12O3/c1-2-5-8-9-10(13-9)11(14-8)6-3-4-7-12-11/h1,5,9-10H,3-4,6-7H2/b8-5+/t9-,10-,11+/m1/s1
InChIKeyUKCQOLBDZOAQCU-OESPOADWSA-N
MW192.21 g/mol
LogP1.20
Rot. Bonds

About (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (PubChem CID 11252511) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].

Molecular Properties

Compound Name(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
PubChem CID11252511
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESC#C/C=C1/O[C@@]2(CCCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C11H12O3/c1-2-5-8-9-10(13-9)11(14-8)6-3-4-7-12-11/h1,5,9-10H,3-4,6-7H2/b8-5+/t9-,10-,11+/m1/s1
InChIKeyUKCQOLBDZOAQCU-OESPOADWSA-N
XLogP1.20
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(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
(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080413
(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
[(1R,2R,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 5471461
(2e,3s,4r,5r)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.5] decane
CID 11481620
(e)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]nonane
CID 101219415
(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 162870772
(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 13964226
(1R,2R,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080414

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The IUPAC name of (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (CID 11252511) is (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].
What is the SMILES notation for (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The canonical SMILES for (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is C#C/C=C1/O[C@@]2(CCCCO2)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The InChIKey is UKCQOLBDZOAQCU-OESPOADWSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-5-8-9-10(13-9)11(14-8)6-3-4-7-12-11/h1,5,9-10H,3-4,6-7H2/b8-5+/t9-,10-,11+/m1/s1.
What are the key properties of (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] has a molecular weight of 192.21 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is sourced from PubChem (CID 11252511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).