tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C27H39NO8 — CID 90157390

IUPACtert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)/C(=C\O)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO8/c1-25(2,3)35-23(30)18(14-29)20-22-21(33-27(7,8)34-22)19(28(20)24(31)36-26(4,5)6)16-32-15-17-12-10-9-11-13-17/h9-14,19-22,29H,15-16H2,1-8H3/b18-14-
InChIKeyPPRLDTNDLRDFJX-JXAWBTAJSA-N
MW505.61 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90157390) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90157390
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Nametert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)/C(=C\O)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39NO8/c1-25(2,3)35-23(30)18(14-29)20-22-21(33-27(7,8)34-22)19(28(20)24(31)36-26(4,5)6)16-32-15-17-12-10-9-11-13-17/h9-14,19-22,29H,15-16H2,1-8H3/b18-14-
InChIKeyPPRLDTNDLRDFJX-JXAWBTAJSA-N
XLogP4.49
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90157390) is tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)/C(=C\O)C1C2OC(C)(C)OC2C(COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is PPRLDTNDLRDFJX-JXAWBTAJSA-N. The full InChI is InChI=1S/C27H39NO8/c1-25(2,3)35-23(30)18(14-29)20-22-21(33-27(7,8)34-22)19(28(20)24(31)36-26(4,5)6)16-32-15-17-12-10-9-11-13-17/h9-14,19-22,29H,15-16H2,1-8H3/b18-14-.
What are the key properties of tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90157390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).