ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate

C31H47NO11 — CID 102222453

IUPACethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1C(C2OC(C)(C)OC2C(O)C2COC(C)(C)O2)ON(C)C1C1OC(C)(C)OC1COCc1ccccc1
InChIInChI=1S/C31H47NO11/c1-9-36-28(34)21-22(24-20(39-30(4,5)40-24)16-35-15-18-13-11-10-12-14-18)32(8)43-25(21)27-26(41-31(6,7)42-27)23(33)19-17-37-29(2,3)38-19/h10-14,19-27,33H,9,15-17H2,1-8H3
InChIKeyPZUIHAKKXPQLLH-UHFFFAOYSA-N
MW609.71 g/mol
LogP2.55
Rot. Bonds10

About ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate

ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate (PubChem CID 102222453) has the molecular formula C31H47NO11 and a molecular weight of 609.71 g/mol. Its IUPAC name is ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate
PubChem CID102222453
Molecular FormulaC31H47NO11
Molecular Weight609.71 g/mol
Exact Mass609.31
IUPAC Nameethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1C(C2OC(C)(C)OC2C(O)C2COC(C)(C)O2)ON(C)C1C1OC(C)(C)OC1COCc1ccccc1
InChIInChI=1S/C31H47NO11/c1-9-36-28(34)21-22(24-20(39-30(4,5)40-24)16-35-15-18-13-11-10-12-14-18)32(8)43-25(21)27-26(41-31(6,7)42-27)23(33)19-17-37-29(2,3)38-19/h10-14,19-27,33H,9,15-17H2,1-8H3
InChIKeyPZUIHAKKXPQLLH-UHFFFAOYSA-N
XLogP2.55
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate with MolForge

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Related Compounds

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methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
(2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one
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(2R,4R)-1,2-dimethyl-4-phenylmethoxypyrrolidine;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[(1S)-1-hydroxyethyl]-4-oxopentyl]-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate (CID 102222453) is ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate is CCOC(=O)C1C(C2OC(C)(C)OC2C(O)C2COC(C)(C)O2)ON(C)C1C1OC(C)(C)OC1COCc1ccccc1.
What is the InChIKey of ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is PZUIHAKKXPQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO11/c1-9-36-28(34)21-22(24-20(39-30(4,5)40-24)16-35-15-18-13-11-10-12-14-18)32(8)43-25(21)27-26(41-31(6,7)42-27)23(33)19-17-37-29(2,3)38-19/h10-14,19-27,33H,9,15-17H2,1-8H3.
What are the key properties of ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate?
ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 609.71 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-methyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 102222453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).