[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C30H31NO4 — CID 12991922

IUPAC[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C1=NO[C@H](c3ccccc3)[C@H]1c1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C30H31NO4/c1-18-19(2)28(33-20(3)32)25(23-16-17-30(4,5)34-27(18)23)26-24(21-12-8-6-9-13-21)29(35-31-26)22-14-10-7-11-15-22/h6-15,24,29H,16-17H2,1-5H3/t24-,29+/m0/s1
InChIKeyHEPHFXMIHFXODN-PWUYWRBVSA-N
MW469.58 g/mol
LogP6.59
Rot. Bonds4

About [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 12991922) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID12991922
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C1=NO[C@H](c3ccccc3)[C@H]1c1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C30H31NO4/c1-18-19(2)28(33-20(3)32)25(23-16-17-30(4,5)34-27(18)23)26-24(21-12-8-6-9-13-21)29(35-31-26)22-14-10-7-11-15-22/h6-15,24,29H,16-17H2,1-5H3/t24-,29+/m0/s1
InChIKeyHEPHFXMIHFXODN-PWUYWRBVSA-N
XLogP6.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 12991922) is [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C1=NO[C@H](c3ccccc3)[C@H]1c1ccccc1)CCC(C)(C)O2.
What is the InChIKey of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is HEPHFXMIHFXODN-PWUYWRBVSA-N. The full InChI is InChI=1S/C30H31NO4/c1-18-19(2)28(33-20(3)32)25(23-16-17-30(4,5)34-27(18)23)26-24(21-12-8-6-9-13-21)29(35-31-26)22-14-10-7-11-15-22/h6-15,24,29H,16-17H2,1-5H3/t24-,29+/m0/s1.
What are the key properties of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 469.58 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 12991922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).