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

C10H14O3 — CID 11252354

IUPAC(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESO=C1CC[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C10H14O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyWZVTVYUWFNFGKU-HTQZYQBOSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds

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

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (PubChem CID 11252354) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
PubChem CID11252354
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESO=C1CC[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C10H14O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyWZVTVYUWFNFGKU-HTQZYQBOSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The IUPAC name of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (CID 11252354) is (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is O=C1CC[C@@H]2[C@H]1CCC21OCCO1.
What is the InChIKey of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The InChIKey is WZVTVYUWFNFGKU-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O3/c11-9-2-1-8-7(9)3-4-10(8)12-5-6-13-10/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 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'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 11252354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).