[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol

C13H20O3 — CID 101215453

IUPAC[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol
SMILESC[C@]12CC=C[C@@H](CO)[C@@H]1CCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-5-2-3-10(9-14)11(12)4-6-13(12)15-7-8-16-13/h2-3,10-11,14H,4-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyOFVPAIRNGUHCFM-SRVKXCTJSA-N
MW224.30 g/mol
LogP1.71
Rot. Bonds1

About [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol

[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol (PubChem CID 101215453) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol.

Molecular Properties

Compound Name[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol
PubChem CID101215453
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol
SMILESC[C@]12CC=C[C@@H](CO)[C@@H]1CCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-5-2-3-10(9-14)11(12)4-6-13(12)15-7-8-16-13/h2-3,10-11,14H,4-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyOFVPAIRNGUHCFM-SRVKXCTJSA-N
XLogP1.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol?
The IUPAC name of [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol (CID 101215453) is [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol.
What is the SMILES notation for [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol?
The canonical SMILES for [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol is C[C@]12CC=C[C@@H](CO)[C@@H]1CCC21OCCO1.
What is the InChIKey of [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol?
The InChIKey is OFVPAIRNGUHCFM-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-5-2-3-10(9-14)11(12)4-6-13(12)15-7-8-16-13/h2-3,10-11,14H,4-9H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol?
[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol has a molecular weight of 224.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol is sourced from PubChem (CID 101215453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).