(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol

C14H16O5 — CID 162910250

IUPAC(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16O5/c1-2-3-4-5-6-11-12(16)13(17)14(19-11)8-7-10(15)9-18-14/h6,10,12-13,15-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1
InChIKeyGTFWQJQHSKVSMK-CABNGKKXSA-N
MW264.28 g/mol
LogP-0.48
Rot. Bonds

About (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol

(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol (PubChem CID 162910250) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol.

Molecular Properties

Compound Name(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
PubChem CID162910250
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16O5/c1-2-3-4-5-6-11-12(16)13(17)14(19-11)8-7-10(15)9-18-14/h6,10,12-13,15-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1
InChIKeyGTFWQJQHSKVSMK-CABNGKKXSA-N
XLogP-0.48
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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 (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol?
The IUPAC name of (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol (CID 162910250) is (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol.
What is the SMILES notation for (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol?
The canonical SMILES for (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol is CC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol?
The InChIKey is GTFWQJQHSKVSMK-CABNGKKXSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-3-4-5-6-11-12(16)13(17)14(19-11)8-7-10(15)9-18-14/h6,10,12-13,15-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1.
What are the key properties of (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol?
(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol has a molecular weight of 264.28 g/mol, XLogP of -0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol is sourced from PubChem (CID 162910250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).