(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C20H30O6 — CID 160614712

IUPAC(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESO=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.OC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C10H16O3.C10H14O3/c2*11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-9,11H,1-6H2;7-8H,1-6H2/t7-,8+,9?;7-,8+
InChIKeyRFYCPJXEULFHRU-XLRJAOBLSA-N
MW366.45 g/mol
LogP2.03
Rot. Bonds

About (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 160614712) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID160614712
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESO=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.OC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C10H16O3.C10H14O3/c2*11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-9,11H,1-6H2;7-8H,1-6H2/t7-,8+,9?;7-,8+
InChIKeyRFYCPJXEULFHRU-XLRJAOBLSA-N
XLogP2.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 160614712) is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is O=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.OC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.
What is the InChIKey of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is RFYCPJXEULFHRU-XLRJAOBLSA-N. The full InChI is InChI=1S/C10H16O3.C10H14O3/c2*11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-9,11H,1-6H2;7-8H,1-6H2/t7-,8+,9?;7-,8+.
What are the key properties of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 366.45 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 160614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).