[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate

C18H25NO6 — CID 56839830

IUPAC[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO6/c1-12(21)24-14-8-5-13(6-9-14)7-10-16(22)15(11-20)19-17(23)25-18(2,3)4/h5-10,15-16,20,22H,11H2,1-4H3,(H,19,23)/b10-7+/t15-,16+/m1/s1
InChIKeySJEBSLVWANFCCA-ZHANPKHBSA-N
MW351.40 g/mol
LogP1.87
Rot. Bonds6

About [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate

[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate (PubChem CID 56839830) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
PubChem CID56839830
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO6/c1-12(21)24-14-8-5-13(6-9-14)7-10-16(22)15(11-20)19-17(23)25-18(2,3)4/h5-10,15-16,20,22H,11H2,1-4H3,(H,19,23)/b10-7+/t15-,16+/m1/s1
InChIKeySJEBSLVWANFCCA-ZHANPKHBSA-N
XLogP1.87
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245557
tert-butyl N-[(2S,3R)-1,3-dihydroxy-14-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]tetradec-4-en-2-yl]carbamate
CID 90694122
[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126003572
tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 118362103
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810

Frequently Asked Questions

What is the IUPAC name of [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate (CID 56839830) is [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate?
The InChIKey is SJEBSLVWANFCCA-ZHANPKHBSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(21)24-14-8-5-13(6-9-14)7-10-16(22)15(11-20)19-17(23)25-18(2,3)4/h5-10,15-16,20,22H,11H2,1-4H3,(H,19,23)/b10-7+/t15-,16+/m1/s1.
What are the key properties of [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate?
[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate has a molecular weight of 351.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate is sourced from PubChem (CID 56839830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).