[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate

C32H53NO5Si — CID 10698098

IUPAC[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate
SMILESCOCOC(C)(C)CCC/C=C1/[C@H](OC(=O)Nc2ccccc2)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C32H53NO5Si/c1-30(2,3)39(8,9)38-27-19-15-21-32(6)25(18-13-14-20-31(4,5)36-23-35-7)28(22-26(27)32)37-29(34)33-24-16-11-10-12-17-24/h10-12,16-18,26-28H,13-15,19-23H2,1-9H3,(H,33,34)/b25-18-/t26-,27-,28+,32+/m0/s1
InChIKeyVTKUXNFHJHQFAH-BVPGJEIISA-N
MW559.86 g/mol
LogP8.70
Rot. Bonds11

About [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate

[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate (PubChem CID 10698098) has the molecular formula C32H53NO5Si and a molecular weight of 559.86 g/mol. Its IUPAC name is [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate
PubChem CID10698098
Molecular FormulaC32H53NO5Si
Molecular Weight559.86 g/mol
Exact Mass559.37
IUPAC Name[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate
SMILESCOCOC(C)(C)CCC/C=C1/[C@H](OC(=O)Nc2ccccc2)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C32H53NO5Si/c1-30(2,3)39(8,9)38-27-19-15-21-32(6)25(18-13-14-20-31(4,5)36-23-35-7)28(22-26(27)32)37-29(34)33-24-16-11-10-12-17-24/h10-12,16-18,26-28H,13-15,19-23H2,1-9H3,(H,33,34)/b25-18-/t26-,27-,28+,32+/m0/s1
InChIKeyVTKUXNFHJHQFAH-BVPGJEIISA-N
XLogP8.70
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3Z,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-1,2,4,5,6,7a-hexahydroinden-2-yl] N-phenylcarbamate
CID 10700575
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane;tert-butyl-[[(1Z)-1-[5-(methoxymethoxy)-5-methylhexylidene]-2,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy]-dimethylsilane
CID 54218448
[(3aR,4S,7aS)-1-[(3S)-7-(methoxymethoxy)-2,2,7-trimethyloctan-3-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 10767094
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane
CID 54218450
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 10069759
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
[(2R,3Z,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] 3-oxobutanoate
CID 101187555
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 16743479
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11373147
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate?
The IUPAC name of [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate (CID 10698098) is [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate.
What is the SMILES notation for [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate?
The canonical SMILES for [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate is COCOC(C)(C)CCC/C=C1/[C@H](OC(=O)Nc2ccccc2)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate?
The InChIKey is VTKUXNFHJHQFAH-BVPGJEIISA-N. The full InChI is InChI=1S/C32H53NO5Si/c1-30(2,3)39(8,9)38-27-19-15-21-32(6)25(18-13-14-20-31(4,5)36-23-35-7)28(22-26(27)32)37-29(34)33-24-16-11-10-12-17-24/h10-12,16-18,26-28H,13-15,19-23H2,1-9H3,(H,33,34)/b25-18-/t26-,27-,28+,32+/m0/s1.
What are the key properties of [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate?
[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate has a molecular weight of 559.86 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate is sourced from PubChem (CID 10698098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).