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

C13H10O4 — CID 163191082

IUPAC(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
SMILESCC#CC#C/C=C1\O[C@]2(OC=C[C@H]2O)[C@H]2O[C@@H]12
InChIInChI=1S/C13H10O4/c1-2-3-4-5-6-9-11-12(16-11)13(17-9)10(14)7-8-15-13/h6-8,10-12,14H,1H3/b9-6-/t10-,11+,12+,13+/m1/s1
InChIKeyKDIQIPYZEGXJKP-BZGBWYFTSA-N
MW230.22 g/mol
LogP0.30
Rot. Bonds

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

(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol (PubChem CID 163191082) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol.

Molecular Properties

Compound Name(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
PubChem CID163191082
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
SMILESCC#CC#C/C=C1\O[C@]2(OC=C[C@H]2O)[C@H]2O[C@@H]12
InChIInChI=1S/C13H10O4/c1-2-3-4-5-6-9-11-12(16-11)13(17-9)10(14)7-8-15-13/h6-8,10-12,14H,1H3/b9-6-/t10-,11+,12+,13+/m1/s1
InChIKeyKDIQIPYZEGXJKP-BZGBWYFTSA-N
XLogP0.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.30
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'}

Analyze (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol with MolForge

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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
(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,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
2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 54501731
Spiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'(3'H)-furan]-3'-ol, 4-(2,4-hexadiynylidene)-
CID 5371535
(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
CID 21724138
(2Z)-2-(2,4-Hexadiynylidene)-3,4-dihydroxy-1,6-dioxaspiro(4,5)decane
CID 101607910
(1R,2R,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080414
4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol
CID 581165
(2E,3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
CID 101802223

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol?
The IUPAC name of (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) is (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol.
What is the SMILES notation for (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol?
The canonical SMILES for (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol is CC#CC#C/C=C1\O[C@]2(OC=C[C@H]2O)[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol?
The InChIKey is KDIQIPYZEGXJKP-BZGBWYFTSA-N. The full InChI is InChI=1S/C13H10O4/c1-2-3-4-5-6-9-11-12(16-11)13(17-9)10(14)7-8-15-13/h6-8,10-12,14H,1H3/b9-6-/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol?
(1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol has a molecular weight of 230.22 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3'R,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-ol is sourced from PubChem (CID 163191082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).