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

C16H17ClO5 — CID 162869444

IUPAC[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-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]1Cl
InChIInChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1
InChIKeyTZXLQQXPYRGBRA-BVUBDWEXSA-N
MW324.76 g/mol
LogP1.33
Rot. Bonds1

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

[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate (PubChem CID 162869444) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
PubChem CID162869444
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-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]1Cl
InChIInChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1
InChIKeyTZXLQQXPYRGBRA-BVUBDWEXSA-N
XLogP1.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate with MolForge

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Related Compounds

Flosculins A
CID 11630937
Flosculin A
CID 176513877
(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-1,10-dioxaspiro[4.5]decane-4,8-diol
CID 162869453
[(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,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162990807
(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 163016406
(2Z)-2-(2,4-Hexadiynylidene)-3-acetoxy-4-hydroxy-1,6-dioxaspiro(4,5)decane
CID 101607911
(2E,3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 101802224
(2-Hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) acetate
CID 155908404
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The IUPAC name of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate (CID 162869444) is [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The canonical SMILES for [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-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]1Cl.
What is the InChIKey of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
The InChIKey is TZXLQQXPYRGBRA-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-3-4-5-6-7-13-14(17)15(19)16(22-13)9-8-12(10-20-16)21-11(2)18/h7,12,14-15,19H,8-10H2,1-2H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate?
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate has a molecular weight of 324.76 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate is sourced from PubChem (CID 162869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).