(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one

C16H26O3 — CID 135019992

IUPAC(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
SMILESC[C@H]1C(=O)CC[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C
InChIInChI=1S/C16H26O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h11H,6-10H2,1-5H3/t11-,14+,15-/m0/s1
InChIKeyIIASOVYELLRMCP-GLQYFDAESA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds

About (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one

(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one (PubChem CID 135019992) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
PubChem CID135019992
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one
SMILESC[C@H]1C(=O)CC[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C
InChIInChI=1S/C16H26O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h11H,6-10H2,1-5H3/t11-,14+,15-/m0/s1
InChIKeyIIASOVYELLRMCP-GLQYFDAESA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one with MolForge

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Related Compounds

(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 25023483
(5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 68172951
(3aR,7aS)-3a-prop-2-ynylspiro[1,3,4,6,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-5-one
CID 359512
(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
CID 10922603
1-Spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-ylethanone
CID 14781075
spiro[1,3-dioxolane-2,1'-3,3a,4,6,7,7a-hexahydro-2H-indene]-5'-one
CID 85287811
(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 11123184
(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
CID 11436041
(3'aR,7'aS)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149232
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149854
(3'R,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706299
(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706300

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one?
The IUPAC name of (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one (CID 135019992) is (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one.
What is the SMILES notation for (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one?
The canonical SMILES for (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one is C[C@H]1C(=O)CC[C@]2(C)CC3(OCCO3)C(C)(C)[C@]12C.
What is the InChIKey of (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one?
The InChIKey is IIASOVYELLRMCP-GLQYFDAESA-N. The full InChI is InChI=1S/C16H26O3/c1-11-12(17)6-7-14(4)10-16(18-8-9-19-16)13(2,3)15(11,14)5/h11H,6-10H2,1-5H3/t11-,14+,15-/m0/s1.
What are the key properties of (3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one?
(3'aR,4'R,7'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 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'aR)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4,6,7-tetrahydroindene]-5'-one is sourced from PubChem (CID 135019992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).