N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide

C30H33NO5 — CID 10323185

IUPACN-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide
SMILESC=C1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H33NO5/c1-21-26(31-22(2)32)27(33)29(35-19-24-14-8-4-9-15-24)30(36-20-25-16-10-5-11-17-25)28(21)34-18-23-12-6-3-7-13-23/h3-17,26-30,33H,1,18-20H2,2H3,(H,31,32)/t26-,27+,28+,29-,30-/m0/s1
InChIKeyMTTJQDQMYNXENC-CDTAUBPISA-N
MW487.60 g/mol
LogP4.18
Rot. Bonds10

About N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide

N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide (PubChem CID 10323185) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide
PubChem CID10323185
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC NameN-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide
SMILESC=C1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H33NO5/c1-21-26(31-22(2)32)27(33)29(35-19-24-14-8-4-9-15-24)30(36-20-25-16-10-5-11-17-25)28(21)34-18-23-12-6-3-7-13-23/h3-17,26-30,33H,1,18-20H2,2H3,(H,31,32)/t26-,27+,28+,29-,30-/m0/s1
InChIKeyMTTJQDQMYNXENC-CDTAUBPISA-N
XLogP4.18
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide?
The IUPAC name of N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide (CID 10323185) is N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide?
The canonical SMILES for N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide is C=C1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide?
The InChIKey is MTTJQDQMYNXENC-CDTAUBPISA-N. The full InChI is InChI=1S/C30H33NO5/c1-21-26(31-22(2)32)27(33)29(35-19-24-14-8-4-9-15-24)30(36-20-25-16-10-5-11-17-25)28(21)34-18-23-12-6-3-7-13-23/h3-17,26-30,33H,1,18-20H2,2H3,(H,31,32)/t26-,27+,28+,29-,30-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide?
N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide has a molecular weight of 487.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide is sourced from PubChem (CID 10323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).