(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C22H32O7 — CID 25426005

IUPAC(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC(C)Oc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H32O7/c1-13(2)25-15-9-7-14(8-10-15)11-23-18-17(16-12-24-21(3,4)27-16)26-20-19(18)28-22(5,6)29-20/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19+,20+/m0/s1
InChIKeyFHSMXIYGMBHZTJ-PXTPFGJHSA-N
MW408.49 g/mol
LogP3.39
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 25426005) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID25426005
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC(C)Oc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H32O7/c1-13(2)25-15-9-7-14(8-10-15)11-23-18-17(16-12-24-21(3,4)27-16)26-20-19(18)28-22(5,6)29-20/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19+,20+/m0/s1
InChIKeyFHSMXIYGMBHZTJ-PXTPFGJHSA-N
XLogP3.39
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Launch Full Analysis

Related Compounds

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 3799063
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[4-(2-methylpropoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832936
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 40573965
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832006
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
(3aR,5R,6S,6aR)-6-[(3-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18595951
(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-ethenylphenyl]methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 102243144
1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
CID 11309427
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 25426005) is (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC(C)Oc1ccc(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is FHSMXIYGMBHZTJ-PXTPFGJHSA-N. The full InChI is InChI=1S/C22H32O7/c1-13(2)25-15-9-7-14(8-10-15)11-23-18-17(16-12-24-21(3,4)27-16)26-20-19(18)28-22(5,6)29-20/h7-10,13,16-20H,11-12H2,1-6H3/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 408.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 25426005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).