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

C14H16O5 — CID 102272538

IUPAC1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one
SMILESCC#CC#CC(=O)[C@H]1O[C@@]2(CCCCO2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16O5/c1-2-3-4-7-10(15)12-11(16)13(17)14(19-12)8-5-6-9-18-14/h11-13,16-17H,5-6,8-9H2,1H3/t11-,12-,13-,14+/m1/s1
InChIKeyBUQOYNRNNNQXHE-SYQHCUMBSA-N
MW264.28 g/mol
LogP-0.40
Rot. Bonds1

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

1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one (PubChem CID 102272538) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one
PubChem CID102272538
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one
SMILESCC#CC#CC(=O)[C@H]1O[C@@]2(CCCCO2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16O5/c1-2-3-4-7-10(15)12-11(16)13(17)14(19-12)8-5-6-9-18-14/h11-13,16-17H,5-6,8-9H2,1H3/t11-,12-,13-,14+/m1/s1
InChIKeyBUQOYNRNNNQXHE-SYQHCUMBSA-N
XLogP-0.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one (CID 102272538) is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one is CC#CC#CC(=O)[C@H]1O[C@@]2(CCCCO2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one?
The InChIKey is BUQOYNRNNNQXHE-SYQHCUMBSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-3-4-7-10(15)12-11(16)13(17)14(19-12)8-5-6-9-18-14/h11-13,16-17H,5-6,8-9H2,1H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one?
1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one has a molecular weight of 264.28 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-2-yl]hexa-2,4-diyn-1-one is sourced from PubChem (CID 102272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).