(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C49H61NO6Si — CID 25269372

IUPAC(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC(C)(C)[Si](OCCCCC(=O)CCCC/C=C/CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H61NO6Si/c1-49(2,3)57(42-30-17-10-18-31-42,43-32-19-11-20-33-43)56-35-23-22-29-41(51)28-16-6-4-5-7-21-34-44-46(53-36-39-24-12-8-13-25-39)47(45-38-55-48(52)50(44)45)54-37-40-26-14-9-15-27-40/h5,7-15,17-20,24-27,30-33,44-47H,4,6,16,21-23,28-29,34-38H2,1-3H3/b7-5+/t44-,45-,46-,47-/m1/s1
InChIKeyNDIKWHRURCYZIQ-BUVWPYFLSA-N
MW788.11 g/mol
LogP9.57
Rot. Bonds22

About (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 25269372) has the molecular formula C49H61NO6Si and a molecular weight of 788.11 g/mol. Its IUPAC name is (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID25269372
Molecular FormulaC49H61NO6Si
Molecular Weight788.11 g/mol
Exact Mass787.43
IUPAC Name(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC(C)(C)[Si](OCCCCC(=O)CCCC/C=C/CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H61NO6Si/c1-49(2,3)57(42-30-17-10-18-31-42,43-32-19-11-20-33-43)56-35-23-22-29-41(51)28-16-6-4-5-7-21-34-44-46(53-36-39-24-12-8-13-25-39)47(45-38-55-48(52)50(44)45)54-37-40-26-14-9-15-27-40/h5,7-15,17-20,24-27,30-33,44-47H,4,6,16,21-23,28-29,34-38H2,1-3H3/b7-5+/t44-,45-,46-,47-/m1/s1
InChIKeyNDIKWHRURCYZIQ-BUVWPYFLSA-N
XLogP9.57
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.11
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

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(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
CID 122224826
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
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(5S)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]pyrrolidin-2-one
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tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
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CID 23730409
[(1R,2R,3R,8S)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane
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ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 25269372) is (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CC(C)(C)[Si](OCCCCC(=O)CCCC/C=C/CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2COC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is NDIKWHRURCYZIQ-BUVWPYFLSA-N. The full InChI is InChI=1S/C49H61NO6Si/c1-49(2,3)57(42-30-17-10-18-31-42,43-32-19-11-20-33-43)56-35-23-22-29-41(51)28-16-6-4-5-7-21-34-44-46(53-36-39-24-12-8-13-25-39)47(45-38-55-48(52)50(44)45)54-37-40-26-14-9-15-27-40/h5,7-15,17-20,24-27,30-33,44-47H,4,6,16,21-23,28-29,34-38H2,1-3H3/b7-5+/t44-,45-,46-,47-/m1/s1.
What are the key properties of (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 788.11 g/mol, XLogP of 9.57, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,7aR)-5-[(E)-13-[tert-butyl(diphenyl)silyl]oxy-9-oxotridec-3-enyl]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 25269372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).