(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C23H28O5 — CID 69191047

IUPAC(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C23H28O5/c1-23(2)27-20-13-19(26-22(20)28-23)21(25-15-18-11-7-4-8-12-18)16-24-14-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1
InChIKeyQKMIHRYEHLCPOQ-DXBBTUNJSA-N
MW384.47 g/mol
LogP4.06
Rot. Bonds8

About (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 69191047) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID69191047
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C23H28O5/c1-23(2)27-20-13-19(26-22(20)28-23)21(25-15-18-11-7-4-8-12-18)16-24-14-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1
InChIKeyQKMIHRYEHLCPOQ-DXBBTUNJSA-N
XLogP4.06
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11191557
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
(4R,5R)-4,5-bis[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane
CID 14609984
(4R,6S)-2,2-dimethyl-4-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 56651452
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol
CID 102600615
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 69191047) is (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is QKMIHRYEHLCPOQ-DXBBTUNJSA-N. The full InChI is InChI=1S/C23H28O5/c1-23(2)27-20-13-19(26-22(20)28-23)21(25-15-18-11-7-4-8-12-18)16-24-14-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1.
What are the key properties of (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 384.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 69191047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).