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

C14H14O3 — CID 162870772

IUPAC(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESCC#CC#CC=C1O[C@@]2(CCCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H14O3/c1-2-3-4-5-8-11-12-13(16-12)14(17-11)9-6-7-10-15-14/h8,12-13H,6-7,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyHXGWJMJKRSKLGG-MCIONIFRSA-N
MW230.26 g/mol
LogP1.59
Rot. Bonds

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

(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (PubChem CID 162870772) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].

Molecular Properties

Compound Name(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
PubChem CID162870772
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESCC#CC#CC=C1O[C@@]2(CCCCO2)[C@@H]2O[C@H]12
InChIInChI=1S/C14H14O3/c1-2-3-4-5-8-11-12-13(16-12)14(17-11)9-6-7-10-15-14/h8,12-13H,6-7,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKeyHXGWJMJKRSKLGG-MCIONIFRSA-N
XLogP1.59
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.59
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

[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
(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
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109
(2e,3s,4r,5r)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.5] decane
CID 11481620
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 15736703
(e)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]nonane
CID 101219415

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The IUPAC name of (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (CID 162870772) is (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].
What is the SMILES notation for (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The canonical SMILES for (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is CC#CC#CC=C1O[C@@]2(CCCCO2)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The InChIKey is HXGWJMJKRSKLGG-MCIONIFRSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-3-4-5-8-11-12-13(16-12)14(17-11)9-6-7-10-15-14/h8,12-13H,6-7,9-10H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] has a molecular weight of 230.26 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is sourced from PubChem (CID 162870772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).