(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one

C16H24O3 — CID 135020109

IUPAC(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
SMILESC[C@H]1C(=O)C=C[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C
InChIInChI=1S/C16H24O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h6-7,11H,8-10H2,1-5H3/t11-,14+,15-/m0/s1
InChIKeyZHVSRXNOPRTGAH-GLQYFDAESA-N
MW264.37 g/mol
LogP2.95
Rot. Bonds

About (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one

(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one (PubChem CID 135020109) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one.

Molecular Properties

Compound Name(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
PubChem CID135020109
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
SMILESC[C@H]1C(=O)C=C[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C
InChIInChI=1S/C16H24O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h6-7,11H,8-10H2,1-5H3/t11-,14+,15-/m0/s1
InChIKeyZHVSRXNOPRTGAH-GLQYFDAESA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one with MolForge

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Related Compounds

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 90681904
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
CID 57135345
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(1'S,6'S)-spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-one
CID 9991624
(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
(3'aS,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
CID 53243679
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 53348455
(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
CID 53348457
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
CID 62706297

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one?
The IUPAC name of (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one (CID 135020109) is (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one.
What is the SMILES notation for (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one?
The canonical SMILES for (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one is C[C@H]1C(=O)C=C[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C.
What is the InChIKey of (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one?
The InChIKey is ZHVSRXNOPRTGAH-GLQYFDAESA-N. The full InChI is InChI=1S/C16H24O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h6-7,11H,8-10H2,1-5H3/t11-,14+,15-/m0/s1.
What are the key properties of (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one?
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one has a molecular weight of 264.37 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one is sourced from PubChem (CID 135020109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).