(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one

C14H18O3 — CID 102106710

IUPAC(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one
SMILESO=C1C2=CCCC[C@@H]2[C@@H]2CCC3(OCCO3)[C@H]12
InChIInChI=1S/C14H18O3/c15-13-11-4-2-1-3-9(11)10-5-6-14(12(10)13)16-7-8-17-14/h4,9-10,12H,1-3,5-8H2/t9-,10+,12+/m1/s1
InChIKeyPPLGCAZKKHEUIR-SCVCMEIPSA-N
MW234.29 g/mol
LogP2.06
Rot. Bonds

About (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one

(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one (PubChem CID 102106710) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one.

Molecular Properties

Compound Name(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one
PubChem CID102106710
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one
SMILESO=C1C2=CCCC[C@@H]2[C@@H]2CCC3(OCCO3)[C@H]12
InChIInChI=1S/C14H18O3/c15-13-11-4-2-1-3-9(11)10-5-6-14(12(10)13)16-7-8-17-14/h4,9-10,12H,1-3,5-8H2/t9-,10+,12+/m1/s1
InChIKeyPPLGCAZKKHEUIR-SCVCMEIPSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one with MolForge

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Related Compounds

1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one
CID 135011864
(3'aR,8'aS,8'bR)-spiro[1,3-dioxolane-2,1'-3,3a,6,8,8a,8b-hexahydro-2H-cyclopenta[b]indene]-4',7'-dione
CID 162412471
(3'aR,4'aS,8'aR,8'bR)-spiro[1,3-dioxolane-2,1'-3,3a,4a,8,8a,8b-hexahydro-2H-cyclopenta[b]indene]-4',7'-dione
CID 162412472
(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one
CID 59052987
methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate
CID 59052988
1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone
CID 102303113
(3'R,3'aR,10'aS)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,6,7,8,10a-hexahydro-2H-benzo[f]azulene]-10'-one
CID 102312007

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one?
The IUPAC name of (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one (CID 102106710) is (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one.
What is the SMILES notation for (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one?
The canonical SMILES for (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one is O=C1C2=CCCC[C@@H]2[C@@H]2CCC3(OCCO3)[C@H]12.
What is the InChIKey of (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one?
The InChIKey is PPLGCAZKKHEUIR-SCVCMEIPSA-N. The full InChI is InChI=1S/C14H18O3/c15-13-11-4-2-1-3-9(11)10-5-6-14(12(10)13)16-7-8-17-14/h4,9-10,12H,1-3,5-8H2/t9-,10+,12+/m1/s1.
What are the key properties of (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one?
(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one has a molecular weight of 234.29 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 (3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one is sourced from PubChem (CID 102106710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).