[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate

C11H16O6 — CID 67896722

IUPAC[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate
SMILESO=C(O)OC1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O6/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)17-10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1
InChIKeyKYWVERAJEZPJFI-VCWZQCKKSA-N
MW244.24 g/mol
LogP0.58
Rot. Bonds1

About [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate

[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate (PubChem CID 67896722) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate
PubChem CID67896722
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate
SMILESO=C(O)OC1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O6/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)17-10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1
InChIKeyKYWVERAJEZPJFI-VCWZQCKKSA-N
XLogP0.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate with MolForge

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Related Compounds

(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682014
(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682015
[(2'R,3'S,3'aS,6'aS)-3'-hydroxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl]methyl acetate
CID 162411278
2,2-Dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-5-ol
CID 356025
(1'S,2'S,3'aS,6'aR)-1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 130763756
spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-ol
CID 14429286
spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
CID 18682719
spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate
CID 19782759
4-(1,3-dioxolan-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 23316690
(3aR,6aS)-hexahydro-1H-spiro[pentalene-2,2'-[1,3]dioxolan]-5-ol
CID 57775756
[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate
CID 67896935
[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
CID 67897226

Frequently Asked Questions

What is the IUPAC name of [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate?
The IUPAC name of [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate (CID 67896722) is [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate.
What is the SMILES notation for [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate?
The canonical SMILES for [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate is O=C(O)OC1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3.
What is the InChIKey of [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate?
The InChIKey is KYWVERAJEZPJFI-VCWZQCKKSA-N. The full InChI is InChI=1S/C11H16O6/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)17-10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1.
What are the key properties of [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate?
[(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate has a molecular weight of 244.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] hydrogen carbonate is sourced from PubChem (CID 67896722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).