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

C14H20O3 — CID 90662294

IUPAC(5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
SMILESC[C@H]1C2CC=CC(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C14H20O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11?,13-/m0/s1
InChIKeyZFKCZDPYSCMLMP-BJEKPXQXSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds

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

(5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one (PubChem CID 90662294) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one.

Molecular Properties

Compound Name(5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
PubChem CID90662294
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
SMILESC[C@H]1C2CC=CC(=O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C14H20O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11?,13-/m0/s1
InChIKeyZFKCZDPYSCMLMP-BJEKPXQXSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The IUPAC name of (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one (CID 90662294) is (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one.
What is the SMILES notation for (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The canonical SMILES for (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one is C[C@H]1C2CC=CC(=O)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The InChIKey is ZFKCZDPYSCMLMP-BJEKPXQXSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h3,5,10-11H,4,6-9H2,1-2H3/t10-,11?,13-/m0/s1.
What are the key properties of (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
(5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one is sourced from PubChem (CID 90662294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).