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

C14H15ClO4 — CID 162869453

IUPAC(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C14H15ClO4/c1-2-3-4-5-6-11-12(15)13(17)14(19-11)8-7-10(16)9-18-14/h6,10,12-13,16-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1
InChIKeyURBRVDONNWPCOF-CABNGKKXSA-N
MW282.72 g/mol
LogP0.76
Rot. Bonds

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

(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol (PubChem CID 162869453) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol.

Molecular Properties

Compound Name(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol
PubChem CID162869453
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol
SMILESCC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C14H15ClO4/c1-2-3-4-5-6-11-12(15)13(17)14(19-11)8-7-10(16)9-18-14/h6,10,12-13,16-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1
InChIKeyURBRVDONNWPCOF-CABNGKKXSA-N
XLogP0.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 10706900
[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
CID 100959956
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162869444
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
CID 162926026
(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 163016406
(2E,3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 101802224
[(2E,3R,4S,5R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
CID 10832757
(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 10847168
3-Chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 85239938
(3-Chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) 3-methylbutanoate
CID 85282968
[(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-yl] acetate
CID 100959959
[(2E,3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 101802219

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol?
The IUPAC name of (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol (CID 162869453) is (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol.
What is the SMILES notation for (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol?
The canonical SMILES for (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol is CC#CC#CC=C1O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1Cl.
What is the InChIKey of (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol?
The InChIKey is URBRVDONNWPCOF-CABNGKKXSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-2-3-4-5-6-11-12(15)13(17)14(19-11)8-7-10(16)9-18-14/h6,10,12-13,16-17H,7-9H2,1H3/t10-,12+,13-,14+/m1/s1.
What are the key properties of (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol?
(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol has a molecular weight of 282.72 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol is sourced from PubChem (CID 162869453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).