(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol

C23H34O8 — CID 11201462

IUPAC(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
SMILESCC1(C)O[C@@H]([C@H](O)C#CCOC2CCCCO2)[C@H]([C@H](O)C#CCOC2CCCCO2)O1
InChIInChI=1S/C23H34O8/c1-23(2)30-21(17(24)9-7-15-28-19-11-3-5-13-26-19)22(31-23)18(25)10-8-16-29-20-12-4-6-14-27-20/h17-22,24-25H,3-6,11-16H2,1-2H3/t17-,18-,19?,20?,21+,22+/m1/s1
InChIKeyDSSVSMMCDQYYLV-KHPKPNQKSA-N
MW438.52 g/mol
LogP1.32
Rot. Bonds6

About (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol

(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol (PubChem CID 11201462) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
PubChem CID11201462
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
SMILESCC1(C)O[C@@H]([C@H](O)C#CCOC2CCCCO2)[C@H]([C@H](O)C#CCOC2CCCCO2)O1
InChIInChI=1S/C23H34O8/c1-23(2)30-21(17(24)9-7-15-28-19-11-3-5-13-26-19)22(31-23)18(25)10-8-16-29-20-12-4-6-14-27-20/h17-22,24-25H,3-6,11-16H2,1-2H3/t17-,18-,19?,20?,21+,22+/m1/s1
InChIKeyDSSVSMMCDQYYLV-KHPKPNQKSA-N
XLogP1.32
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol?
The IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol (CID 11201462) is (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol is CC1(C)O[C@@H]([C@H](O)C#CCOC2CCCCO2)[C@H]([C@H](O)C#CCOC2CCCCO2)O1.
What is the InChIKey of (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol?
The InChIKey is DSSVSMMCDQYYLV-KHPKPNQKSA-N. The full InChI is InChI=1S/C23H34O8/c1-23(2)30-21(17(24)9-7-15-28-19-11-3-5-13-26-19)22(31-23)18(25)10-8-16-29-20-12-4-6-14-27-20/h17-22,24-25H,3-6,11-16H2,1-2H3/t17-,18-,19?,20?,21+,22+/m1/s1.
What are the key properties of (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol?
(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol has a molecular weight of 438.52 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol is sourced from PubChem (CID 11201462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).