(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid

C12H18O7 — CID 11832585

IUPAC(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H](C(=O)O)O[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C12H18O7/c1-10(2)15-5-12(19-10)8-6(7(17-12)9(13)14)16-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8-,12+/m0/s1
InChIKeyPQLWXASPWDGRSP-GLTNYXDESA-N
MW274.27 g/mol
LogP0.47
Rot. Bonds1

About (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid

(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid (PubChem CID 11832585) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid.

Molecular Properties

Compound Name(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid
PubChem CID11832585
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H](C(=O)O)O[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C12H18O7/c1-10(2)15-5-12(19-10)8-6(7(17-12)9(13)14)16-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8-,12+/m0/s1
InChIKeyPQLWXASPWDGRSP-GLTNYXDESA-N
XLogP0.47
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid with MolForge

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Related Compounds

(3'aS,4R,7'R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101152992
(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 53359686
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 12719660
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(3'aS,4R,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101246367
1-[(3'aR,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]heptan-1-amine
CID 102125383
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
[(1'R,3'aS,4S,11'aR)-2,2-dimethylspiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]-1'-yl]methyl acetate
CID 53343323
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid
CID 101131696
(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
CID 74037994

Frequently Asked Questions

What is the IUPAC name of (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The IUPAC name of (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid (CID 11832585) is (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid.
What is the SMILES notation for (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The canonical SMILES for (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid is CC1(C)O[C@H]2[C@@H](C(=O)O)O[C@@]3(COC(C)(C)O3)[C@H]2O1.
What is the InChIKey of (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid?
The InChIKey is PQLWXASPWDGRSP-GLTNYXDESA-N. The full InChI is InChI=1S/C12H18O7/c1-10(2)15-5-12(19-10)8-6(7(17-12)9(13)14)16-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8-,12+/m0/s1.
What are the key properties of (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid?
(3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4R,6'S,6'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-carboxylic acid is sourced from PubChem (CID 11832585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).