tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate

C33H42ClNO4Si — CID 177204745

IUPACtert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccc(Cl)cc2CO[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42ClNO4Si/c1-32(2,3)39-31(36)35-30-28-20-19-25(34)22-24(28)23-37-29(30)18-13-21-38-40(33(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,19-20,22,29-30H,13,18,21,23H2,1-6H3,(H,35,36)/t29-,30-/m0/s1
InChIKeyGVMQSPOXNNAFNE-KYJUHHDHSA-N
MW580.24 g/mol
LogP7.16
Rot. Bonds8

About tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate (PubChem CID 177204745) has the molecular formula C33H42ClNO4Si and a molecular weight of 580.24 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate
PubChem CID177204745
Molecular FormulaC33H42ClNO4Si
Molecular Weight580.24 g/mol
Exact Mass579.26
IUPAC Nametert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccc(Cl)cc2CO[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H42ClNO4Si/c1-32(2,3)39-31(36)35-30-28-20-19-25(34)22-24(28)23-37-29(30)18-13-21-38-40(33(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,19-20,22,29-30H,13,18,21,23H2,1-6H3,(H,35,36)/t29-,30-/m0/s1
InChIKeyGVMQSPOXNNAFNE-KYJUHHDHSA-N
XLogP7.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]carbamate
CID 177204753
tert-butyl N-[(2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]carbamate
CID 177205489
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
tert-butyl N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,2R)-2-hydroxycyclopentyl]propyl]carbamate
CID 157218983
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]propanoate
CID 11028378
[(2S,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methyl N-benzylcarbamate
CID 10994736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate (CID 177204745) is tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccc(Cl)cc2CO[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate?
The InChIKey is GVMQSPOXNNAFNE-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H42ClNO4Si/c1-32(2,3)39-31(36)35-30-28-20-19-25(34)22-24(28)23-37-29(30)18-13-21-38-40(33(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,19-20,22,29-30H,13,18,21,23H2,1-6H3,(H,35,36)/t29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate has a molecular weight of 580.24 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7-chloro-3,4-dihydro-1H-isochromen-4-yl]carbamate is sourced from PubChem (CID 177204745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).