ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate

C27H34O7 — CID 135235540

IUPACethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@]1(COCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H34O7/c1-4-30-22(28)15-16-27(19-29-17-20-11-7-5-8-12-20)24(31-18-21-13-9-6-10-14-21)23-25(34-27)33-26(2,3)32-23/h5-14,23-25H,4,15-19H2,1-3H3/t23-,24+,25+,27-/m1/s1
InChIKeyORZPAMILJOZLTE-DPRQWMOBSA-N
MW470.56 g/mol
LogP4.38
Rot. Bonds11

About ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate

ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate (PubChem CID 135235540) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
PubChem CID135235540
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Nameethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@]1(COCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H34O7/c1-4-30-22(28)15-16-27(19-29-17-20-11-7-5-8-12-20)24(31-18-21-13-9-6-10-14-21)23-25(34-27)33-26(2,3)32-23/h5-14,23-25H,4,15-19H2,1-3H3/t23-,24+,25+,27-/m1/s1
InChIKeyORZPAMILJOZLTE-DPRQWMOBSA-N
XLogP4.38
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate with MolForge

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Related Compounds

[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoic acid
CID 135235559
methyl (5R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 126587243
[(5S,6R)-2,2-dimethyl-6-phenylmethoxy-5-(prop-2-enoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 134845331
(1S)-1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
CID 174093486
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
(3aR,6S,6aR)-5-ethenyl-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 66892493

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate?
The IUPAC name of ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate (CID 135235540) is ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate is CCOC(=O)CC[C@]1(COCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate?
The InChIKey is ORZPAMILJOZLTE-DPRQWMOBSA-N. The full InChI is InChI=1S/C27H34O7/c1-4-30-22(28)15-16-27(19-29-17-20-11-7-5-8-12-20)24(31-18-21-13-9-6-10-14-21)23-25(34-27)33-26(2,3)32-23/h5-14,23-25H,4,15-19H2,1-3H3/t23-,24+,25+,27-/m1/s1.
What are the key properties of ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate?
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate has a molecular weight of 470.56 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate is sourced from PubChem (CID 135235540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).