[(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate

About [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate

[(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 16752937) has the molecular formula C35H53NO4Si and a molecular weight of 579.90 g/mol. Its IUPAC name is [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name	[(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate
PubChem CID	16752937
Molecular Formula	C35H53NO4Si
Molecular Weight	579.90 g/mol
Exact Mass	579.37
IUPAC Name	[(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate
SMILES	CC(C)[C@H]1CCC(OC(=O)N(C(C)C)C(C)C)=C[C@@H]1[C@@H](O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChI	InChI=1S/C35H53NO4Si/c1-24(2)31-22-21-28(39-34(38)36(25(3)4)26(5)6)23-32(31)33(37)27(7)40-41(35(8,9)10,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,23-27,31-33,37H,21-22H2,1-10H3/t27-,31+,32-,33-/m0/s1
InChIKey	AMRPGVVZRAVBHV-NMMXFHACSA-N
XLogP	7.13
TPSA	59.00 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.90
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The IUPAC name of [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate (CID 16752937) is [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate.

What is the SMILES notation for [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The canonical SMILES for [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate is CC(C)[C@H]1CCC(OC(=O)N(C(C)C)C(C)C)=C[C@@H]1[C@@H](O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

The InChIKey is AMRPGVVZRAVBHV-NMMXFHACSA-N. The full InChI is InChI=1S/C35H53NO4Si/c1-24(2)31-22-21-28(39-34(38)36(25(3)4)26(5)6)23-32(31)33(37)27(7)40-41(35(8,9)10,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,23-27,31-33,37H,21-22H2,1-10H3/t27-,31+,32-,33-/m0/s1.

What are the key properties of [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate?

[(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 579.90 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-4-propan-2-ylcyclohexen-1-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 16752937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).