(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one

C13H18O3 — CID 134986625

IUPAC(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESC[C@@]12CCC3(C=C1CCCC2=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14/h9H,2-8H2,1H3/t12-/m1/s1
InChIKeyLHTZWWKBELJKOO-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds

About (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one

(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one (PubChem CID 134986625) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
PubChem CID134986625
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESC[C@@]12CCC3(C=C1CCCC2=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14/h9H,2-8H2,1H3/t12-/m1/s1
InChIKeyLHTZWWKBELJKOO-GFCCVEGCSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The IUPAC name of (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one (CID 134986625) is (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one is C[C@@]12CCC3(C=C1CCCC2=O)OCCO3.
What is the InChIKey of (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
The InChIKey is LHTZWWKBELJKOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14/h9H,2-8H2,1H3/t12-/m1/s1.
What are the key properties of (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one?
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one has a molecular weight of 222.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 134986625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).