2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

C17H26O4 — CID 12581353

IUPAC2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCC(O)C#CC1C(O)CC2C1CC21OCCO1
InChIInChI=1S/C17H26O4/c1-2-3-4-5-12(18)6-7-13-14-11-17(20-8-9-21-17)15(14)10-16(13)19/h12-16,18-19H,2-5,8-11H2,1H3
InChIKeySHOLKTPFJPAFDG-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.69
Rot. Bonds4

About 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (PubChem CID 12581353) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.

Molecular Properties

Compound Name2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
PubChem CID12581353
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCCC(O)C#CC1C(O)CC2C1CC21OCCO1
InChIInChI=1S/C17H26O4/c1-2-3-4-5-12(18)6-7-13-14-11-17(20-8-9-21-17)15(14)10-16(13)19/h12-16,18-19H,2-5,8-11H2,1H3
InChIKeySHOLKTPFJPAFDG-UHFFFAOYSA-N
XLogP1.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The IUPAC name of 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (CID 12581353) is 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.
What is the SMILES notation for 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The canonical SMILES for 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is CCCCCC(O)C#CC1C(O)CC2C1CC21OCCO1.
What is the InChIKey of 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The InChIKey is SHOLKTPFJPAFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-3-4-5-12(18)6-7-13-14-11-17(20-8-9-21-17)15(14)10-16(13)19/h12-16,18-19H,2-5,8-11H2,1H3.
What are the key properties of 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol has a molecular weight of 294.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is sourced from PubChem (CID 12581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).