[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate

C16H18O6 — CID 162990807

IUPAC[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](OC(C)=O)CO2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O6/c1-3-4-5-6-7-13-14(18)15(19)16(22-13)9-8-12(10-20-16)21-11(2)17/h7,12,14-15,18-19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1
InChIKeyWQLLDCALTBJZIM-BVUBDWEXSA-N
MW306.31 g/mol
LogP0.09
Rot. Bonds1

About [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate

[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate (PubChem CID 162990807) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
PubChem CID162990807
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](OC(C)=O)CO2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18O6/c1-3-4-5-6-7-13-14(18)15(19)16(22-13)9-8-12(10-20-16)21-11(2)17/h7,12,14-15,18-19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1
InChIKeyWQLLDCALTBJZIM-BVUBDWEXSA-N
XLogP0.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hkcljbndomxpcy-ctjdijsbsa-
CID 21726157
Leoznwwipmvkhh-nfnysahwsa-
CID 21726158
[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
(2E,3S,4S,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 100982289
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162869444
[(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
[(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
2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 54501731
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The IUPAC name of [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate (CID 162990807) is [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The canonical SMILES for [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate is CC#CC#CC=C1O[C@@]2(CC[C@@H](OC(C)=O)CO2)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The InChIKey is WQLLDCALTBJZIM-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-4-5-6-7-13-14(18)15(19)16(22-13)9-8-12(10-20-16)21-11(2)17/h7,12,14-15,18-19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate has a molecular weight of 306.31 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate is sourced from PubChem (CID 162990807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).