(1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C18H30O4 — CID 22822054

IUPAC(1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESOCCCCCC/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H30O4/c19-8-6-4-2-1-3-5-7-15-16-13-18(21-9-10-22-18)12-14(16)11-17(15)20/h5,7,14-17,19-20H,1-4,6,8-13H2/b7-5+/t14-,15-,16+,17-/m1/s1
InChIKeyRTBVZQYZNYEGLE-JHDVMUHWSA-N
MW310.43 g/mol
LogP2.64
Rot. Bonds7

About (1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 22822054) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID22822054
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESOCCCCCC/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C18H30O4/c19-8-6-4-2-1-3-5-7-15-16-13-18(21-9-10-22-18)12-14(16)11-17(15)20/h5,7,14-17,19-20H,1-4,6,8-13H2/b7-5+/t14-,15-,16+,17-/m1/s1
InChIKeyRTBVZQYZNYEGLE-JHDVMUHWSA-N
XLogP2.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-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)-8-hydroxyoct-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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 22822054) is (1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-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)-8-hydroxyoct-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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is OCCCCCC/C=C/[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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is RTBVZQYZNYEGLE-JHDVMUHWSA-N. The full InChI is InChI=1S/C18H30O4/c19-8-6-4-2-1-3-5-7-15-16-13-18(21-9-10-22-18)12-14(16)11-17(15)20/h5,7,14-17,19-20H,1-4,6,8-13H2/b7-5+/t14-,15-,16+,17-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-1'-[(E)-8-hydroxyoct-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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 310.43 g/mol, XLogP of 2.64, 7 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)-8-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 22822054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).