(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

C20H25NO6 — CID 11667929

IUPAC(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCCCCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1
InChIInChI=1S/C20H25NO6/c1-4-5-6-13-7-9-14(10-8-13)21-12-20(27-18(21)23)17(22)16-15(11-24-20)25-19(2,3)26-16/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-,20+/m1/s1
InChIKeyXDKXJTAKCQIFRO-QINHECLXSA-N
MW375.42 g/mol
LogP2.80
Rot. Bonds4

About (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (PubChem CID 11667929) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.

Molecular Properties

Compound Name(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
PubChem CID11667929
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCCCCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1
InChIInChI=1S/C20H25NO6/c1-4-5-6-13-7-9-14(10-8-13)21-12-20(27-18(21)23)17(22)16-15(11-24-20)25-19(2,3)26-16/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-,20+/m1/s1
InChIKeyXDKXJTAKCQIFRO-QINHECLXSA-N
XLogP2.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione with MolForge

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Related Compounds

2,2,7,7-tetramethyl-N-(4-methylphenyl)tetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide
CID 3123306
Shi Epoxidation Oxazolidinone Methyl Catalyst
CID 11515494
Shi Epoxidation Oxazolidinone Ethyl Catalyst
CID 11537539
(3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
CID 25177957
(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
CID 44238756
(3aS,6R,7aS)-4'-(3,5-dimethylphenyl)-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
CID 134837818
8,9-Isopropylidenedioxy-3-p-tolyl-1,6-dioxa-3-azaspiro[4.5]decane-2,10-dione
CID 139075507
(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
CID 139091209
4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3148340
(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione
CID 58766051
(3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766070
(3'aR,5S)-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
CID 58766072

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The IUPAC name of (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (CID 11667929) is (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.
What is the SMILES notation for (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The canonical SMILES for (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is CCCCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC2=O)cc1.
What is the InChIKey of (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The InChIKey is XDKXJTAKCQIFRO-QINHECLXSA-N. The full InChI is InChI=1S/C20H25NO6/c1-4-5-6-13-7-9-14(10-8-13)21-12-20(27-18(21)23)17(22)16-15(11-24-20)25-19(2,3)26-16/h7-10,15-16H,4-6,11-12H2,1-3H3/t15-,16-,20+/m1/s1.
What are the key properties of (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
(3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione has a molecular weight of 375.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'aR)-3-(4-butylphenyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is sourced from PubChem (CID 11667929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).