benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate

C43H43NO6 — CID 11136133

IUPACbenzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESO=C(N[C@H]1C=C(COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H43NO6/c45-43(50-31-37-24-14-5-15-25-37)44-39-26-38(32-46-27-33-16-6-1-7-17-33)40(47-28-34-18-8-2-9-19-34)42(49-30-36-22-12-4-13-23-36)41(39)48-29-35-20-10-3-11-21-35/h1-26,39-42H,27-32H2,(H,44,45)/t39-,40?,41-,42-/m0/s1
InChIKeyQGXDGABZPCIHNP-UNVUURPQSA-N
MW669.82 g/mol
LogP8.19
Rot. Bonds16

About benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate

benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 11136133) has the molecular formula C43H43NO6 and a molecular weight of 669.82 g/mol. Its IUPAC name is benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate
PubChem CID11136133
Molecular FormulaC43H43NO6
Molecular Weight669.82 g/mol
Exact Mass669.31
IUPAC Namebenzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate
SMILESO=C(N[C@H]1C=C(COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H43NO6/c45-43(50-31-37-24-14-5-15-25-37)44-39-26-38(32-46-27-33-16-6-1-7-17-33)40(47-28-34-18-8-2-9-19-34)42(49-30-36-22-12-4-13-23-36)41(39)48-29-35-20-10-3-11-21-35/h1-26,39-42H,27-32H2,(H,44,45)/t39-,40?,41-,42-/m0/s1
InChIKeyQGXDGABZPCIHNP-UNVUURPQSA-N
XLogP8.19
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate (CID 11136133) is benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate is O=C(N[C@H]1C=C(COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is QGXDGABZPCIHNP-UNVUURPQSA-N. The full InChI is InChI=1S/C43H43NO6/c45-43(50-31-37-24-14-5-15-25-37)44-39-26-38(32-46-27-33-16-6-1-7-17-33)40(47-28-34-18-8-2-9-19-34)42(49-30-36-22-12-4-13-23-36)41(39)48-29-35-20-10-3-11-21-35/h1-26,39-42H,27-32H2,(H,44,45)/t39-,40?,41-,42-/m0/s1.
What are the key properties of benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate?
benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 669.82 g/mol, XLogP of 8.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 11136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).