(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol

C20H26N2O5 — CID 10044940

IUPAC(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@@H](N=C=NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C20H26N2O5/c1-18(2)24-11-20(27-18)16(14(23)15-17(20)26-19(3,4)25-15)22-12-21-10-13-8-6-5-7-9-13/h5-9,14-17,23H,10-11H2,1-4H3/t14-,15+,16-,17+,20+/m1/s1
InChIKeySPDAOCGKAUSQAF-SUFIHLRJSA-N
MW374.44 g/mol
LogP2.15
Rot. Bonds3

About (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol

(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol (PubChem CID 10044940) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol.

Molecular Properties

Compound Name(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol
PubChem CID10044940
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@@H](N=C=NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C20H26N2O5/c1-18(2)24-11-20(27-18)16(14(23)15-17(20)26-19(3,4)25-15)22-12-21-10-13-8-6-5-7-9-13/h5-9,14-17,23H,10-11H2,1-4H3/t14-,15+,16-,17+,20+/m1/s1
InChIKeySPDAOCGKAUSQAF-SUFIHLRJSA-N
XLogP2.15
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol?
The IUPAC name of (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol (CID 10044940) is (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol.
What is the SMILES notation for (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol?
The canonical SMILES for (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol is CC1(C)O[C@H]2[C@@H](O)[C@@H](N=C=NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1.
What is the InChIKey of (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol?
The InChIKey is SPDAOCGKAUSQAF-SUFIHLRJSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-18(2)24-11-20(27-18)16(14(23)15-17(20)26-19(3,4)25-15)22-12-21-10-13-8-6-5-7-9-13/h5-9,14-17,23H,10-11H2,1-4H3/t14-,15+,16-,17+,20+/m1/s1.
What are the key properties of (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol?
(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol has a molecular weight of 374.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol is sourced from PubChem (CID 10044940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).