(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene

C36H35NO5 — CID 135009266

IUPAC(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene
SMILESO=C=N[C@H]1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H35NO5/c38-27-37-33-21-32(26-39-22-28-13-5-1-6-14-28)34(40-23-29-15-7-2-8-16-29)36(42-25-31-19-11-4-12-20-31)35(33)41-24-30-17-9-3-10-18-30/h1-21,33-36H,22-26H2/t33-,34+,35-,36-/m0/s1
InChIKeyPONXSVZKDUUBPY-WLPVSNDTSA-N
MW561.68 g/mol
LogP6.60
Rot. Bonds14

About (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene

(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene (PubChem CID 135009266) has the molecular formula C36H35NO5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene
PubChem CID135009266
Molecular FormulaC36H35NO5
Molecular Weight561.68 g/mol
Exact Mass561.25
IUPAC Name(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene
SMILESO=C=N[C@H]1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H35NO5/c38-27-37-33-21-32(26-39-22-28-13-5-1-6-14-28)34(40-23-29-15-7-2-8-16-29)36(42-25-31-19-11-4-12-20-31)35(33)41-24-30-17-9-3-10-18-30/h1-21,33-36H,22-26H2/t33-,34+,35-,36-/m0/s1
InChIKeyPONXSVZKDUUBPY-WLPVSNDTSA-N
XLogP6.60
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene?
The IUPAC name of (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene (CID 135009266) is (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene.
What is the SMILES notation for (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene?
The canonical SMILES for (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene is O=C=N[C@H]1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene?
The InChIKey is PONXSVZKDUUBPY-WLPVSNDTSA-N. The full InChI is InChI=1S/C36H35NO5/c38-27-37-33-21-32(26-39-22-28-13-5-1-6-14-28)34(40-23-29-15-7-2-8-16-29)36(42-25-31-19-11-4-12-20-31)35(33)41-24-30-17-9-3-10-18-30/h1-21,33-36H,22-26H2/t33-,34+,35-,36-/m0/s1.
What are the key properties of (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene?
(3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene has a molecular weight of 561.68 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3-isocyanato-4,5,6-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexene is sourced from PubChem (CID 135009266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).