[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate

C30H34O11 — CID 153373128

IUPAC[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate
SMILESCCC(=O)Oc1cc(OC(=O)CC)c2c(c1)O[C@H](c1cc(OC(=O)CC)c(OC(=O)CC)c(OC(=O)CC)c1)CC2
InChIInChI=1S/C30H34O11/c1-6-25(31)36-18-15-21-19(22(16-18)38-26(32)7-2)11-12-20(37-21)17-13-23(39-27(33)8-3)30(41-29(35)10-5)24(14-17)40-28(34)9-4/h13-16,20H,6-12H2,1-5H3/t20-/m0/s1
InChIKeyALEFSFKSSFQXCM-FQEVSTJZSA-N
MW570.59 g/mol
LogP5.33
Rot. Bonds11

About [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate

[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate (PubChem CID 153373128) has the molecular formula C30H34O11 and a molecular weight of 570.59 g/mol. Its IUPAC name is [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate.

Molecular Properties

Compound Name[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate
PubChem CID153373128
Molecular FormulaC30H34O11
Molecular Weight570.59 g/mol
Exact Mass570.21
IUPAC Name[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate
SMILESCCC(=O)Oc1cc(OC(=O)CC)c2c(c1)O[C@H](c1cc(OC(=O)CC)c(OC(=O)CC)c(OC(=O)CC)c1)CC2
InChIInChI=1S/C30H34O11/c1-6-25(31)36-18-15-21-19(22(16-18)38-26(32)7-2)11-12-20(37-21)17-13-23(39-27(33)8-3)30(41-29(35)10-5)24(14-17)40-28(34)9-4/h13-16,20H,6-12H2,1-5H3/t20-/m0/s1
InChIKeyALEFSFKSSFQXCM-FQEVSTJZSA-N
XLogP5.33
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate?
The IUPAC name of [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate (CID 153373128) is [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate.
What is the SMILES notation for [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate?
The canonical SMILES for [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate is CCC(=O)Oc1cc(OC(=O)CC)c2c(c1)O[C@H](c1cc(OC(=O)CC)c(OC(=O)CC)c(OC(=O)CC)c1)CC2.
What is the InChIKey of [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate?
The InChIKey is ALEFSFKSSFQXCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34O11/c1-6-25(31)36-18-15-21-19(22(16-18)38-26(32)7-2)11-12-20(37-21)17-13-23(39-27(33)8-3)30(41-29(35)10-5)24(14-17)40-28(34)9-4/h13-16,20H,6-12H2,1-5H3/t20-/m0/s1.
What are the key properties of [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate?
[(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate has a molecular weight of 570.59 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-propanoyloxy-2-[3,4,5-tri(propanoyloxy)phenyl]-3,4-dihydro-2H-chromen-7-yl] propanoate is sourced from PubChem (CID 153373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).