(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol

C14H16O4 — CID 100982289

IUPAC(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
SMILESCC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3/b11-8+/t12-,13+,14-/m1/s1
InChIKeyYCXFYWBMQJMDBX-WUTXRSFBSA-N
MW248.28 g/mol
LogP0.55
Rot. Bonds

About (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol

(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol (PubChem CID 100982289) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol.

Molecular Properties

Compound Name(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
PubChem CID100982289
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
SMILESCC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3/b11-8+/t12-,13+,14-/m1/s1
InChIKeyYCXFYWBMQJMDBX-WUTXRSFBSA-N
XLogP0.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
CID 162910250
[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162990807
(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
(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
2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 54501731
(2R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(E)-2-fluoroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-ol
CID 126746372
(2R,3S,4S,5R,6E)-2-(hydroxymethyl)-6-nonylideneoxane-3,4,5-triol
CID 78210125
rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016
(2R,3S,4S,5R,6Z)-2-(hydroxymethyl)-6-nonylideneoxane-3,4,5-triol
CID 135045692
(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol
CID 162867685

Frequently Asked Questions

What is the IUPAC name of (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The IUPAC name of (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol (CID 100982289) is (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol.
What is the SMILES notation for (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The canonical SMILES for (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol is CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The InChIKey is YCXFYWBMQJMDBX-WUTXRSFBSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3/b11-8+/t12-,13+,14-/m1/s1.
What are the key properties of (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol has a molecular weight of 248.28 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 100982289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).