ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate

C16H20O6 — CID 123784528

IUPACethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)C1=CC(OC)=CC(O)C=C1
InChIInChI=1S/C16H20O6/c1-5-21-16(19)10(2)15(22-11(3)17)12-6-7-13(18)9-14(8-12)20-4/h6-9,13,15,18H,2,5H2,1,3-4H3
InChIKeyNLFPPRBEOQPICT-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.42
Rot. Bonds6

About ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate (PubChem CID 123784528) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate
PubChem CID123784528
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nameethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)C1=CC(OC)=CC(O)C=C1
InChIInChI=1S/C16H20O6/c1-5-21-16(19)10(2)15(22-11(3)17)12-6-7-13(18)9-14(8-12)20-4/h6-9,13,15,18H,2,5H2,1,3-4H3
InChIKeyNLFPPRBEOQPICT-UHFFFAOYSA-N
XLogP1.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate (CID 123784528) is ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)C1=CC(OC)=CC(O)C=C1.
What is the InChIKey of ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate?
The InChIKey is NLFPPRBEOQPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-21-16(19)10(2)15(22-11(3)17)12-6-7-13(18)9-14(8-12)20-4/h6-9,13,15,18H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(5-hydroxy-3-methoxycyclohepta-1,3,6-trien-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 123784528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).