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

C13H18O3 — CID 11514083

IUPAC(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
SMILESC[C@]12CCC3(C[C@H]1CC=CC2=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14/h2,4,10H,3,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyJPPAVMKCBYATBL-PWSUYJOCSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

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

(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one (PubChem CID 11514083) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
PubChem CID11514083
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
SMILESC[C@]12CCC3(C[C@H]1CC=CC2=O)OCCO3
InChIInChI=1S/C13H18O3/c1-12-5-6-13(15-7-8-16-13)9-10(12)3-2-4-11(12)14/h2,4,10H,3,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyJPPAVMKCBYATBL-PWSUYJOCSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The IUPAC name of (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one (CID 11514083) is (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one.
What is the SMILES notation for (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The canonical SMILES for (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one is C[C@]12CCC3(C[C@H]1CC=CC2=O)OCCO3.
What is the InChIKey of (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
The InChIKey is JPPAVMKCBYATBL-PWSUYJOCSA-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/h2,4,10H,3,5-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one?
(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one is sourced from PubChem (CID 11514083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).