(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C19H32O4 — CID 70430115

IUPAC(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCCCCC(C)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C19H32O4/c1-3-4-5-13(2)6-7-16(20)18-15-12-19(22-8-9-23-19)11-14(15)10-17(18)21/h7,13-15,17-18,20-21H,3-6,8-12H2,1-2H3/b16-7+/t13?,14-,15+,17-,18+/m1/s1
InChIKeyTWBHEINUABJIEV-YWCJGMBFSA-N
MW324.46 g/mol
LogP3.79
Rot. Bonds6

About (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 70430115) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID70430115
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCCCCC(C)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C19H32O4/c1-3-4-5-13(2)6-7-16(20)18-15-12-19(22-8-9-23-19)11-14(15)10-17(18)21/h7,13-15,17-18,20-21H,3-6,8-12H2,1-2H3/b16-7+/t13?,14-,15+,17-,18+/m1/s1
InChIKeyTWBHEINUABJIEV-YWCJGMBFSA-N
XLogP3.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 70430115) is (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is CCCCC(C)C/C=C(/O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is TWBHEINUABJIEV-YWCJGMBFSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-13(2)6-7-16(20)18-15-12-19(22-8-9-23-19)11-14(15)10-17(18)21/h7,13-15,17-18,20-21H,3-6,8-12H2,1-2H3/b16-7+/t13?,14-,15+,17-,18+/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 324.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-1'-[(E)-1-hydroxy-4-methyloct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 70430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).