(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one

C19H30O7 — CID 10761678

IUPAC(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
SMILESCC(=O)CC(C)(C)O[C@@H]1C[C@]2(C[C@H]3OC(C)(C)O[C@@H]13)OC(C)(C)OC2=O
InChIInChI=1S/C19H30O7/c1-11(20)8-16(2,3)22-12-9-19(15(21)25-18(6,7)26-19)10-13-14(12)24-17(4,5)23-13/h12-14H,8-10H2,1-7H3/t12-,13-,14+,19-/m1/s1
InChIKeyJTRWGKOAGILAJA-VYGYDYRJSA-N
MW370.44 g/mol
LogP2.49
Rot. Bonds4

About (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one

(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one (PubChem CID 10761678) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one.

Molecular Properties

Compound Name(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
PubChem CID10761678
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one
SMILESCC(=O)CC(C)(C)O[C@@H]1C[C@]2(C[C@H]3OC(C)(C)O[C@@H]13)OC(C)(C)OC2=O
InChIInChI=1S/C19H30O7/c1-11(20)8-16(2,3)22-12-9-19(15(21)25-18(6,7)26-19)10-13-14(12)24-17(4,5)23-13/h12-14H,8-10H2,1-7H3/t12-,13-,14+,19-/m1/s1
InChIKeyJTRWGKOAGILAJA-VYGYDYRJSA-N
XLogP2.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The IUPAC name of (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one (CID 10761678) is (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one.
What is the SMILES notation for (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The canonical SMILES for (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one is CC(=O)CC(C)(C)O[C@@H]1C[C@]2(C[C@H]3OC(C)(C)O[C@@H]13)OC(C)(C)OC2=O.
What is the InChIKey of (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
The InChIKey is JTRWGKOAGILAJA-VYGYDYRJSA-N. The full InChI is InChI=1S/C19H30O7/c1-11(20)8-16(2,3)22-12-9-19(15(21)25-18(6,7)26-19)10-13-14(12)24-17(4,5)23-13/h12-14H,8-10H2,1-7H3/t12-,13-,14+,19-/m1/s1.
What are the key properties of (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one?
(3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one has a molecular weight of 370.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'R,5R,7'aR)-2,2,2',2'-tetramethyl-4'-(2-methyl-4-oxopentan-2-yl)oxyspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one is sourced from PubChem (CID 10761678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).