2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one

C20H30O7 — CID 162225863

IUPAC2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC(=O)CC(C(=O)O)[C@@H]1C[C@H](C)CC[C@H](O)C1.O=C1CC2C=CC(C1)O2
InChIInChI=1S/C13H22O5.C7H8O2/c1-8-3-4-10(14)6-9(5-8)11(13(16)17)7-12(15)18-2;8-5-3-6-1-2-7(4-5)9-6/h8-11,14H,3-7H2,1-2H3,(H,16,17);1-2,6-7H,3-4H2/t8-,9-,10+,11?;/m1./s1
InChIKeyZUTFJXNLVQRSMZ-ALBZQVRFSA-N
MW382.45 g/mol
LogP2.11
Rot. Bonds4

About 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one

2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 162225863) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID162225863
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC(=O)CC(C(=O)O)[C@@H]1C[C@H](C)CC[C@H](O)C1.O=C1CC2C=CC(C1)O2
InChIInChI=1S/C13H22O5.C7H8O2/c1-8-3-4-10(14)6-9(5-8)11(13(16)17)7-12(15)18-2;8-5-3-6-1-2-7(4-5)9-6/h8-11,14H,3-7H2,1-2H3,(H,16,17);1-2,6-7H,3-4H2/t8-,9-,10+,11?;/m1./s1
InChIKeyZUTFJXNLVQRSMZ-ALBZQVRFSA-N
XLogP2.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 162225863) is 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one is COC(=O)CC(C(=O)O)[C@@H]1C[C@H](C)CC[C@H](O)C1.O=C1CC2C=CC(C1)O2.
What is the InChIKey of 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZUTFJXNLVQRSMZ-ALBZQVRFSA-N. The full InChI is InChI=1S/C13H22O5.C7H8O2/c1-8-3-4-10(14)6-9(5-8)11(13(16)17)7-12(15)18-2;8-5-3-6-1-2-7(4-5)9-6/h8-11,14H,3-7H2,1-2H3,(H,16,17);1-2,6-7H,3-4H2/t8-,9-,10+,11?;/m1./s1.
What are the key properties of 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one?
2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 382.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 162225863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).