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

C27H37NO8 — CID 134969916

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\[C@@H](O)C2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H37NO8/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/h6-11,18-24,29H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,21+,22-,23?,24+/m0/s1
InChIKeyYHMFUNZDVPSGMF-JCHDCVDPSA-N
MW503.59 g/mol
LogP3.14
Rot. Bonds5

About 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

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 (PubChem CID 134969916) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134969916
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\[C@@H](O)C2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H37NO8/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/h6-11,18-24,29H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,21+,22-,23?,24+/m0/s1
InChIKeyYHMFUNZDVPSGMF-JCHDCVDPSA-N
XLogP3.14
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 102450774
benzyl (3aR,4R,7Z,9S,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 102450779
benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 134841306
1-[(3aR,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
CID 134940618
tert-butyl (3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134962338
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate
CID 134969721
tert-butyl (4R)-4-[hydroxy-[(2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969789
tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969813
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1C/C=C1\[C@@H](O)C2CO[C@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YHMFUNZDVPSGMF-JCHDCVDPSA-N. The full InChI is InChI=1S/C27H37NO8/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/h6-11,18-24,29H,12-15H2,1-5H3/b17-11+/t18-,19?,20?,21+,22-,23?,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134969916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).