(3R,6R)-octa-1,7-diyne-3,6-diol

C8H10O2 — CID 100939656

IUPAC(3R,6R)-octa-1,7-diyne-3,6-diol
SMILESC#C[C@H](O)CC[C@@H](O)C#C
InChIInChI=1S/C8H10O2/c1-3-7(9)5-6-8(10)4-2/h1-2,7-10H,5-6H2/t7-,8-/m0/s1
InChIKeyMUVHJWDYZIZYDQ-YUMQZZPRSA-N
MW138.17 g/mol
LogP-0.25
Rot. Bonds3

About (3R,6R)-octa-1,7-diyne-3,6-diol

(3R,6R)-octa-1,7-diyne-3,6-diol (PubChem CID 100939656) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3R,6R)-octa-1,7-diyne-3,6-diol.

Molecular Properties

Compound Name(3R,6R)-octa-1,7-diyne-3,6-diol
PubChem CID100939656
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3R,6R)-octa-1,7-diyne-3,6-diol
SMILESC#C[C@H](O)CC[C@@H](O)C#C
InChIInChI=1S/C8H10O2/c1-3-7(9)5-6-8(10)4-2/h1-2,7-10H,5-6H2/t7-,8-/m0/s1
InChIKeyMUVHJWDYZIZYDQ-YUMQZZPRSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,6R)-octa-1,7-diyne-3,6-diol?
The IUPAC name of (3R,6R)-octa-1,7-diyne-3,6-diol (CID 100939656) is (3R,6R)-octa-1,7-diyne-3,6-diol.
What is the SMILES notation for (3R,6R)-octa-1,7-diyne-3,6-diol?
The canonical SMILES for (3R,6R)-octa-1,7-diyne-3,6-diol is C#C[C@H](O)CC[C@@H](O)C#C.
What is the InChIKey of (3R,6R)-octa-1,7-diyne-3,6-diol?
The InChIKey is MUVHJWDYZIZYDQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-7(9)5-6-8(10)4-2/h1-2,7-10H,5-6H2/t7-,8-/m0/s1.
What are the key properties of (3R,6R)-octa-1,7-diyne-3,6-diol?
(3R,6R)-octa-1,7-diyne-3,6-diol has a molecular weight of 138.17 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-octa-1,7-diyne-3,6-diol is sourced from PubChem (CID 100939656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).