tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C27H35NO8 — CID 134969915

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\C(=O)C2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H35NO8/c1-26(2,3)36-25(30)28-13-19-23(35-27(4,5)34-19)18(28)12-11-17-21(29)20-15-32-24(33-20)22(17)31-14-16-9-7-6-8-10-16/h6-11,18-20,22-24H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,22-,23?,24+/m0/s1
InChIKeyHUVDABFEMLZOHR-GPXQKSNISA-N
MW501.58 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134969915) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134969915
Molecular FormulaC27H35NO8
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\C(=O)C2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H35NO8/c1-26(2,3)36-25(30)28-13-19-23(35-27(4,5)34-19)18(28)12-11-17-21(29)20-15-32-24(33-20)22(17)31-14-16-9-7-6-8-10-16/h6-11,18-20,22-24H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,22-,23?,24+/m0/s1
InChIKeyHUVDABFEMLZOHR-GPXQKSNISA-N
XLogP3.35
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[(2E)-2-[(2R,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969916
benzyl (3aS,6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane
CID 143593792
benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane
CID 145477119
N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
CID 11727269
N-[(1S,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
CID 101252120
tert-butyl (3aR,4S,6aS)-4-[(2Z)-2-[(1R,2R,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102006075
benzyl (3aR,4R,6aS)-4-[(S)-hydroxy-[(1S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]oct-2-en-3-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102021035
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2E)-2-[(1R,4R,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 177425237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134969915) is tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\C(=O)C2CO[C@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is HUVDABFEMLZOHR-GPXQKSNISA-N. The full InChI is InChI=1S/C27H35NO8/c1-26(2,3)36-25(30)28-13-19-23(35-27(4,5)34-19)18(28)12-11-17-21(29)20-15-32-24(33-20)22(17)31-14-16-9-7-6-8-10-16/h6-11,18-20,22-24H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,22-,23?,24+/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134969915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).