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

C15H22O3 — CID 67623523

IUPAC(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCC1C2(CCC3=CC(=O)C[C@H](C)[C@@]31C)OCCO2
InChIInChI=1S/C15H22O3/c1-10-8-13(16)9-12-4-5-15(17-6-7-18-15)11(2)14(10,12)3/h9-11H,4-8H2,1-3H3/t10-,11?,14+/m0/s1
InChIKeyXAQGBFNZJBPECG-PFSRQVJMSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds

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

(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 67623523) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID67623523
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCC1C2(CCC3=CC(=O)C[C@H](C)[C@@]31C)OCCO2
InChIInChI=1S/C15H22O3/c1-10-8-13(16)9-12-4-5-15(17-6-7-18-15)11(2)14(10,12)3/h9-11H,4-8H2,1-3H3/t10-,11?,14+/m0/s1
InChIKeyXAQGBFNZJBPECG-PFSRQVJMSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 67623523) is (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is CC1C2(CCC3=CC(=O)C[C@H](C)[C@@]31C)OCCO2.
What is the InChIKey of (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is XAQGBFNZJBPECG-PFSRQVJMSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-13(16)9-12-4-5-15(17-6-7-18-15)11(2)14(10,12)3/h9-11H,4-8H2,1-3H3/t10-,11?,14+/m0/s1.
What are the key properties of (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 250.34 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,4'aR,5'R)-4',4'a,5'-trimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 67623523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).