(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one

C14H20O3 — CID 14315381

IUPAC(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESCC1=CCC(=O)[C@@]2(C)CCC3(C[C@@H]12)OCCO3
InChIInChI=1S/C14H20O3/c1-10-3-4-12(15)13(2)5-6-14(9-11(10)13)16-7-8-17-14/h3,11H,4-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyRYPQDYSBZCNNSU-AAEUAGOBSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one

(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one (PubChem CID 14315381) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
PubChem CID14315381
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
SMILESCC1=CCC(=O)[C@@]2(C)CCC3(C[C@@H]12)OCCO3
InChIInChI=1S/C14H20O3/c1-10-3-4-12(15)13(2)5-6-14(9-11(10)13)16-7-8-17-14/h3,11H,4-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyRYPQDYSBZCNNSU-AAEUAGOBSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
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 (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one?
The IUPAC name of (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one (CID 14315381) is (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one is CC1=CCC(=O)[C@@]2(C)CCC3(C[C@@H]12)OCCO3.
What is the InChIKey of (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one?
The InChIKey is RYPQDYSBZCNNSU-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-3-4-12(15)13(2)5-6-14(9-11(10)13)16-7-8-17-14/h3,11H,4-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one?
(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 14315381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).