(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol

C14H22O4 — CID 90662536

IUPAC(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
SMILESC[C@H]1C=C[C@@H](O)[C@]2(CO)CC3(CCC12)OCCO3
InChIInChI=1S/C14H22O4/c1-10-2-3-12(16)13(9-15)8-14(5-4-11(10)13)17-6-7-18-14/h2-3,10-12,15-16H,4-9H2,1H3/t10-,11?,12+,13-/m0/s1
InChIKeyGPAQGPDCNKWUAK-USLXRJLDSA-N
MW254.33 g/mol
LogP1.08
Rot. Bonds1

About (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol

(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol (PubChem CID 90662536) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol.

Molecular Properties

Compound Name(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
PubChem CID90662536
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol
SMILESC[C@H]1C=C[C@@H](O)[C@]2(CO)CC3(CCC12)OCCO3
InChIInChI=1S/C14H22O4/c1-10-2-3-12(16)13(9-15)8-14(5-4-11(10)13)17-6-7-18-14/h2-3,10-12,15-16H,4-9H2,1H3/t10-,11?,12+,13-/m0/s1
InChIKeyGPAQGPDCNKWUAK-USLXRJLDSA-N
XLogP1.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol?
The IUPAC name of (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol (CID 90662536) is (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol.
What is the SMILES notation for (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol?
The canonical SMILES for (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol is C[C@H]1C=C[C@@H](O)[C@]2(CO)CC3(CCC12)OCCO3.
What is the InChIKey of (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol?
The InChIKey is GPAQGPDCNKWUAK-USLXRJLDSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-2-3-12(16)13(9-15)8-14(5-4-11(10)13)17-6-7-18-14/h2-3,10-12,15-16H,4-9H2,1H3/t10-,11?,12+,13-/m0/s1.
What are the key properties of (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol?
(1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol has a molecular weight of 254.33 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S,8'aR)-8'a-(hydroxymethyl)-4'-methylspiro[1,3-dioxolane-2,7'-1,4,4a,5,6,8-hexahydronaphthalene]-1'-ol is sourced from PubChem (CID 90662536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).