ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate

C18H24O6 — CID 90261723

IUPACethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1\CCC2=CC(OC)=C(OC(C)C)CC2C1=O
InChIInChI=1S/C18H24O6/c1-5-23-18(21)17(20)12-7-6-11-8-14(22-4)15(24-10(2)3)9-13(11)16(12)19/h8,10,13,20H,5-7,9H2,1-4H3/b17-12-
InChIKeyBLKIXUSOQDRSSV-ATVHPVEESA-N
MW336.38 g/mol
LogP2.95
Rot. Bonds5

About ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate

ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate (PubChem CID 90261723) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate
PubChem CID90261723
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nameethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1\CCC2=CC(OC)=C(OC(C)C)CC2C1=O
InChIInChI=1S/C18H24O6/c1-5-23-18(21)17(20)12-7-6-11-8-14(22-4)15(24-10(2)3)9-13(11)16(12)19/h8,10,13,20H,5-7,9H2,1-4H3/b17-12-
InChIKeyBLKIXUSOQDRSSV-ATVHPVEESA-N
XLogP2.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate (CID 90261723) is ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate is CCOC(=O)/C(O)=C1\CCC2=CC(OC)=C(OC(C)C)CC2C1=O.
What is the InChIKey of ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate?
The InChIKey is BLKIXUSOQDRSSV-ATVHPVEESA-N. The full InChI is InChI=1S/C18H24O6/c1-5-23-18(21)17(20)12-7-6-11-8-14(22-4)15(24-10(2)3)9-13(11)16(12)19/h8,10,13,20H,5-7,9H2,1-4H3/b17-12-.
What are the key properties of ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate?
ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate has a molecular weight of 336.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxy-2-(6-methoxy-1-oxo-7-propan-2-yloxy-3,4,8,8a-tetrahydronaphthalen-2-ylidene)acetate is sourced from PubChem (CID 90261723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).