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

C21H26O7 — CID 91054376

IUPAC[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C21H26O7/c1-5-6-7-8-9-17-19(27-18(23)12-14(2)3)20(24)21(28-17)11-10-16(13-25-21)26-15(4)22/h9,14,16,19-20,24H,10-13H2,1-4H3/t16-,19+,20-,21+/m0/s1
InChIKeyHKCLJBNDOMXPCY-NASSWSRMSA-N
MW390.43 g/mol
LogP1.68
Rot. Bonds4

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

[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate (PubChem CID 91054376) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate
PubChem CID91054376
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C21H26O7/c1-5-6-7-8-9-17-19(27-18(23)12-14(2)3)20(24)21(28-17)11-10-16(13-25-21)26-15(4)22/h9,14,16,19-20,24H,10-13H2,1-4H3/t16-,19+,20-,21+/m0/s1
InChIKeyHKCLJBNDOMXPCY-NASSWSRMSA-N
XLogP1.68
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate?
The IUPAC name of [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate (CID 91054376) is [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate is CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate?
The InChIKey is HKCLJBNDOMXPCY-NASSWSRMSA-N. The full InChI is InChI=1S/C21H26O7/c1-5-6-7-8-9-17-19(27-18(23)12-14(2)3)20(24)21(28-17)11-10-16(13-25-21)26-15(4)22/h9,14,16,19-20,24H,10-13H2,1-4H3/t16-,19+,20-,21+/m0/s1.
What are the key properties of [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate?
[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate has a molecular weight of 390.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 91054376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).