(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one

C11H14O4 — CID 15518893

IUPAC(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one
SMILESO=C1CCC[C@@H]2CC3(OC=C12)OCCO3
InChIInChI=1S/C11H14O4/c12-10-3-1-2-8-6-11(13-4-5-14-11)15-7-9(8)10/h7-8H,1-6H2/t8-/m1/s1
InChIKeyQNMYEVPRQAYUFN-MRVPVSSYSA-N
MW210.23 g/mol
LogP1.36
Rot. Bonds

About (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one

(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one (PubChem CID 15518893) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one.

Molecular Properties

Compound Name(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one
PubChem CID15518893
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one
SMILESO=C1CCC[C@@H]2CC3(OC=C12)OCCO3
InChIInChI=1S/C11H14O4/c12-10-3-1-2-8-6-11(13-4-5-14-11)15-7-9(8)10/h7-8H,1-6H2/t8-/m1/s1
InChIKeyQNMYEVPRQAYUFN-MRVPVSSYSA-N
XLogP1.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4aS)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 134897873
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
CID 154967046
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 14262305
5',5'-Dimethylspiro[1,3-dioxolane-2,3'-4,4a,6,7-tetrahydroisochromene]-8'-one
CID 21627144

Frequently Asked Questions

What is the IUPAC name of (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one?
The IUPAC name of (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one (CID 15518893) is (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one.
What is the SMILES notation for (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one?
The canonical SMILES for (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one is O=C1CCC[C@@H]2CC3(OC=C12)OCCO3.
What is the InChIKey of (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one?
The InChIKey is QNMYEVPRQAYUFN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14O4/c12-10-3-1-2-8-6-11(13-4-5-14-11)15-7-9(8)10/h7-8H,1-6H2/t8-/m1/s1.
What are the key properties of (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one?
(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one has a molecular weight of 210.23 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one is sourced from PubChem (CID 15518893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).