[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C22H32O7 — CID 10621439

IUPAC[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2CC=C[C@@H]3CCC[C@H]32)O1
InChIInChI=1S/C22H32O7/c1-20(2)25-12-22(29-20)18(17-16(11-24-22)27-21(3,4)28-17)26-19(23)15-10-6-8-13-7-5-9-14(13)15/h6,8,13-18H,5,7,9-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,22-/m0/s1
InChIKeyIKYQUKAKKGSZGJ-ZZGXMNFKSA-N
MW408.49 g/mol
LogP2.92
Rot. Bonds2

About [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 10621439) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Name[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID10621439
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2CC=C[C@@H]3CCC[C@H]32)O1
InChIInChI=1S/C22H32O7/c1-20(2)25-12-22(29-20)18(17-16(11-24-22)27-21(3,4)28-17)26-19(23)15-10-6-8-13-7-5-9-14(13)15/h6,8,13-18H,5,7,9-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,22-/m0/s1
InChIKeyIKYQUKAKKGSZGJ-ZZGXMNFKSA-N
XLogP2.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

bis[(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] naphthalene-2,6-dicarboxylate
CID 102511172
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
(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
(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
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
methyl (1R,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10954443
(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 15498581
(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
tert-butyl N-[3-[(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]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate
CID 11534043
CID 10494452
CID 10494452
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270

Frequently Asked Questions

What is the IUPAC name of [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 10621439) is [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2CC=C[C@@H]3CCC[C@H]32)O1.
What is the InChIKey of [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is IKYQUKAKKGSZGJ-ZZGXMNFKSA-N. The full InChI is InChI=1S/C22H32O7/c1-20(2)25-12-22(29-20)18(17-16(11-24-22)27-21(3,4)28-17)26-19(23)15-10-6-8-13-7-5-9-14(13)15/h6,8,13-18H,5,7,9-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,22-/m0/s1.
What are the key properties of [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 10621439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).