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

C17H26O4 — CID 12581358

IUPAC3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESCCCCCC(O)C#CC1CC2C(CC23OCCO3)C1O
InChIInChI=1S/C17H26O4/c1-2-3-4-5-13(18)7-6-12-10-15-14(16(12)19)11-17(15)20-8-9-21-17/h12-16,18-19H,2-5,8-11H2,1H3
InChIKeyMNDQJZLIXZOFHA-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.69
Rot. Bonds4

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

3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (PubChem CID 12581358) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.

Molecular Properties

Compound Name3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
PubChem CID12581358
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESCCCCCC(O)C#CC1CC2C(CC23OCCO3)C1O
InChIInChI=1S/C17H26O4/c1-2-3-4-5-13(18)7-6-12-10-15-14(16(12)19)11-17(15)20-8-9-21-17/h12-16,18-19H,2-5,8-11H2,1H3
InChIKeyMNDQJZLIXZOFHA-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'}

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

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Related Compounds

(R)-1-((3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889759
(R)-1-((3aR,5R,6R,6aR)-3a-((S)-1-hydroxypropan-2-yl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889850
2'-Butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 12581341
2'-(3-Hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 12581353
3'-[3-[Tert-butyl(dimethyl)silyl]oxypentadec-1-ynyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259271
3'-(3-Hydroxydodec-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259277
2'-[3-[Tert-butyl(dimethyl)silyl]oxypentadec-1-ynyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 20259278
3'-(3-Hydroxyhept-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259279
2'-[3-[Tert-butyl(dimethyl)silyl]oxy-6-ethyloctyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 20259286
3'-[3-[Tert-butyl(dimethyl)silyl]oxybut-1-ynyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259295
3'-(6-Ethyl-3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259297
3'-[3-[Tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259301

Frequently Asked Questions

What is the IUPAC name of 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The IUPAC name of 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (CID 12581358) is 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.
What is the SMILES notation for 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The canonical SMILES for 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is CCCCCC(O)C#CC1CC2C(CC23OCCO3)C1O.
What is the InChIKey of 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The InChIKey is MNDQJZLIXZOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-3-4-5-13(18)7-6-12-10-15-14(16(12)19)11-17(15)20-8-9-21-17/h12-16,18-19H,2-5,8-11H2,1H3.
What are the key properties of 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-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 3'-(3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is sourced from PubChem (CID 12581358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).