4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol

C22H32O7 — CID 10525513

IUPAC4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol
SMILESCC(C)C1(O)CC(O)([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C)OCc2ccccc2)CO1
InChIInChI=1S/C22H32O7/c1-14(2)22(24)12-21(23,13-26-22)18-20(5,25-11-15-9-7-6-8-10-15)16-17(27-18)29-19(3,4)28-16/h6-10,14,16-18,23-24H,11-13H2,1-5H3/t16-,17+,18-,20-,21?,22?/m0/s1
InChIKeyZWTQJOSOBLHRQC-YPWVRORISA-N
MW408.49 g/mol
LogP2.33
Rot. Bonds5

About 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol

4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol (PubChem CID 10525513) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol.

Molecular Properties

Compound Name4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol
PubChem CID10525513
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol
SMILESCC(C)C1(O)CC(O)([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C)OCc2ccccc2)CO1
InChIInChI=1S/C22H32O7/c1-14(2)22(24)12-21(23,13-26-22)18-20(5,25-11-15-9-7-6-8-10-15)16-17(27-18)29-19(3,4)28-16/h6-10,14,16-18,23-24H,11-13H2,1-5H3/t16-,17+,18-,20-,21?,22?/m0/s1
InChIKeyZWTQJOSOBLHRQC-YPWVRORISA-N
XLogP2.33
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol with MolForge

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Related Compounds

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CID 102281391
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
2,2-dimethyl-5-phenylmethoxy-4a,5,6,7,8,8b-hexahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-7,8a-diol
CID 123148707
(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 11060496
(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101139758
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
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CID 15545581
6-ethenyl-2,2-dimethyl-5-(1-phenylmethoxybut-3-enyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
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(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol?
The IUPAC name of 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol (CID 10525513) is 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol.
What is the SMILES notation for 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol?
The canonical SMILES for 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol is CC(C)C1(O)CC(O)([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(C)OCc2ccccc2)CO1.
What is the InChIKey of 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol?
The InChIKey is ZWTQJOSOBLHRQC-YPWVRORISA-N. The full InChI is InChI=1S/C22H32O7/c1-14(2)22(24)12-21(23,13-26-22)18-20(5,25-11-15-9-7-6-8-10-15)16-17(27-18)29-19(3,4)28-16/h6-10,14,16-18,23-24H,11-13H2,1-5H3/t16-,17+,18-,20-,21?,22?/m0/s1.
What are the key properties of 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol?
4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol has a molecular weight of 408.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol is sourced from PubChem (CID 10525513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).