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

C13H18O3 — CID 10704259

IUPAC(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C=C1CCC1(C2)OCCO1
InChIInChI=1S/C13H18O3/c1-12-4-3-11(14)8-10(12)2-5-13(9-12)15-6-7-16-13/h8H,2-7,9H2,1H3/t12-/m1/s1
InChIKeyTUEKINBDXMDXCM-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.21
Rot. Bonds

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

(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 10704259) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID10704259
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C=C1CCC1(C2)OCCO1
InChIInChI=1S/C13H18O3/c1-12-4-3-11(14)8-10(12)2-5-13(9-12)15-6-7-16-13/h8H,2-7,9H2,1H3/t12-/m1/s1
InChIKeyTUEKINBDXMDXCM-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

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

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Related Compounds

(4'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10879118
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
7-Methyl-7-prop-2-enyl-1,4-dioxaspiro[4.5]decan-8-one
CID 11672931
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11817214
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
CID 13430143
(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
CID 58980128
1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
7'a-Prop-2-enylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
CID 359514

Frequently Asked Questions

What is the IUPAC name of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 10704259) is (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@]12CCC(=O)C=C1CCC1(C2)OCCO1.
What is the InChIKey of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is TUEKINBDXMDXCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-4-3-11(14)8-10(12)2-5-13(9-12)15-6-7-16-13/h8H,2-7,9H2,1H3/t12-/m1/s1.
What are the key properties of (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-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 (4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 10704259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).