(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol

C14H22O3 — CID 118179634

IUPAC(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol
SMILESCCC1=C2CC[C@@H](O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h12,15H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyOXERQAAJEIKPOF-CHWSQXEVSA-N
MW238.33 g/mol
LogP2.39
Rot. Bonds1

About (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol

(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol (PubChem CID 118179634) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol.

Molecular Properties

Compound Name(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol
PubChem CID118179634
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol
SMILESCCC1=C2CC[C@@H](O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h12,15H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyOXERQAAJEIKPOF-CHWSQXEVSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.39
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 (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol?
The IUPAC name of (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol (CID 118179634) is (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol.
What is the SMILES notation for (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol?
The canonical SMILES for (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol is CCC1=C2CC[C@@H](O)[C@]2(C)CCC12OCCO2.
What is the InChIKey of (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol?
The InChIKey is OXERQAAJEIKPOF-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-10-11-4-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h12,15H,3-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol?
(1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol has a molecular weight of 238.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-ol is sourced from PubChem (CID 118179634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).