(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

C14H16O4 — CID 162412472

IUPAC(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
SMILESO=C1C=C[C@@H]2C(=O)[C@@H]3CCC4(OCCO4)[C@@H]3[C@@H]2C1
InChIInChI=1S/C14H16O4/c15-8-1-2-9-11(7-8)12-10(13(9)16)3-4-14(12)17-5-6-18-14/h1-2,9-12H,3-7H2/t9-,10+,11+,12-/m0/s1
InChIKeyXUXFJQCAJJTYPA-QCNOEVLYSA-N
MW248.28 g/mol
LogP1.10
Rot. Bonds

About (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

(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 (PubChem CID 162412472) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162412472
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(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
SMILESO=C1C=C[C@@H]2C(=O)[C@@H]3CCC4(OCCO4)[C@@H]3[C@@H]2C1
InChIInChI=1S/C14H16O4/c15-8-1-2-9-11(7-8)12-10(13(9)16)3-4-14(12)17-5-6-18-14/h1-2,9-12H,3-7H2/t9-,10+,11+,12-/m0/s1
InChIKeyXUXFJQCAJJTYPA-QCNOEVLYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C=C[C@@H]2C(=O)[C@@H]3CCC4(OCCO4)[C@@H]3[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is XUXFJQCAJJTYPA-QCNOEVLYSA-N. The full InChI is InChI=1S/C14H16O4/c15-8-1-2-9-11(7-8)12-10(13(9)16)3-4-14(12)17-5-6-18-14/h1-2,9-12H,3-7H2/t9-,10+,11+,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 248.28 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162412472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).