(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

C10H12O3 — CID 11389748

IUPAC(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESO=C1C=C[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C10H12O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h1-2,7-8H,3-6H2/t7-,8-/m1/s1
InChIKeyQQRGWXNCEKMFDT-HTQZYQBOSA-N
MW180.20 g/mol
LogP0.89
Rot. Bonds

About (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (PubChem CID 11389748) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
PubChem CID11389748
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESO=C1C=C[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C10H12O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h1-2,7-8H,3-6H2/t7-,8-/m1/s1
InChIKeyQQRGWXNCEKMFDT-HTQZYQBOSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
(3'aR,9'bS)-spiro[1,3-dioxolane-2,3'-2,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene]-5'-one
CID 14909433
(1'R,2'R,6'R,7'R)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 177447146
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
CID 11218515
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
CID 5250052
(6R,7R)-1,4-dioxaspiro[4.5]decane-6,7-diol
CID 130977943
(1R,4R,7Z,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodec-7-en-9-one
CID 101170815
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohex-2-en-1-one
CID 155930758
(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
CID 53355432
4-hydroxy-4-methyl-3a,6a-dihydropentalen-1-one
CID 72814704

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The IUPAC name of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (CID 11389748) is (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.
What is the SMILES notation for (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The canonical SMILES for (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is O=C1C=C[C@@H]2[C@H]1CCC21OCCO1.
What is the InChIKey of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The InChIKey is QQRGWXNCEKMFDT-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H12O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h1-2,7-8H,3-6H2/t7-,8-/m1/s1.
What are the key properties of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one has a molecular weight of 180.20 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is sourced from PubChem (CID 11389748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).