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

C14H22O3 — CID 135131074

IUPAC(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@@H]1[C@H]2CCCC(=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyIODJNNKRQJTWEJ-NQBHXWOUSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

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

(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (PubChem CID 135131074) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
PubChem CID135131074
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@@H]1[C@H]2CCCC(=O)[C@]2(C)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyIODJNNKRQJTWEJ-NQBHXWOUSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
CID 135194689
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10878433
(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
CID 144717053
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486085
(6'aR,7'R,10'aR)-2'-(8-fluoroquinolin-4-yl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydro-3H-benzo[h]quinazoline]-4'-one
CID 137293879
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
(4'aS,5'S,8'aS)-5',8'a-dimethyl-2'-(pyridine-2-carbonyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(4'aS,5'S,8'aS)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one;(5aS,6S,9aS)-2,6,9a-trimethyl-3-pyridin-2-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-pyridin-2-ylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-pyridin-2-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane
CID 159595341
(5aS,6S,9aS)-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 167588361
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825
[(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-4'-yl] trifluoromethanesulfonate
CID 153485437

Frequently Asked Questions

What is the IUPAC name of (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (CID 135131074) is (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is C[C@@H]1[C@H]2CCCC(=O)[C@]2(C)CCC12OCCO2.
What is the InChIKey of (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is IODJNNKRQJTWEJ-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-11-4-3-5-12(15)13(11,2)6-7-14(10)16-8-9-17-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 135131074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).