(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

C14H22O5 — CID 71726202

IUPAC(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESOCC/C=C\[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C14H22O5/c15-9-5-2-6-10-11(16)12-13(17-10)19-14(18-12)7-3-1-4-8-14/h2,6,10-13,15-16H,1,3-5,7-9H2/b6-2-/t10-,11+,12-,13-/m1/s1
InChIKeyHWHJMGQMMQJZOX-YTDHXEDGSA-N
MW270.32 g/mol
LogP1.09
Rot. Bonds3

About (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 71726202) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID71726202
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESOCC/C=C\[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C14H22O5/c15-9-5-2-6-10-11(16)12-13(17-10)19-14(18-12)7-3-1-4-8-14/h2,6,10-13,15-16H,1,3-5,7-9H2/b6-2-/t10-,11+,12-,13-/m1/s1
InChIKeyHWHJMGQMMQJZOX-YTDHXEDGSA-N
XLogP1.09
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol with MolForge

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CID 138975629

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 71726202) is (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is OCC/C=C\[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is HWHJMGQMMQJZOX-YTDHXEDGSA-N. The full InChI is InChI=1S/C14H22O5/c15-9-5-2-6-10-11(16)12-13(17-10)19-14(18-12)7-3-1-4-8-14/h2,6,10-13,15-16H,1,3-5,7-9H2/b6-2-/t10-,11+,12-,13-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol has a molecular weight of 270.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 71726202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).