(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

C10H9O3- — CID 7055849

IUPAC(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOc1ccc2c(c1)[C@@H](C(=O)[O-])C2
InChIInChI=1S/C10H10O3/c1-13-7-3-2-6-4-9(10(11)12)8(6)5-7/h2-3,5,9H,4H2,1H3,(H,11,12)/p-1/t9-/m0/s1
InChIKeyFAADDASKWSUUAK-VIFPVBQESA-M
MW177.18 g/mol
LogP0.08
Rot. Bonds2

About (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (PubChem CID 7055849) has the molecular formula C10H9O3- and a molecular weight of 177.18 g/mol. Its IUPAC name is (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.

Molecular Properties

Compound Name(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
PubChem CID7055849
Molecular FormulaC10H9O3-
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCOc1ccc2c(c1)[C@@H](C(=O)[O-])C2
InChIInChI=1S/C10H10O3/c1-13-7-3-2-6-4-9(10(11)12)8(6)5-7/h2-3,5,9H,4H2,1H3,(H,11,12)/p-1/t9-/m0/s1
InChIKeyFAADDASKWSUUAK-VIFPVBQESA-M
XLogP0.08
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate with MolForge

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Related Compounds

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methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
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(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
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2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
(1S,2R)-2-benzyl-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 129404140
1-chloro-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
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CID 79726232

Frequently Asked Questions

What is the IUPAC name of (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The IUPAC name of (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (CID 7055849) is (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.
What is the SMILES notation for (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The canonical SMILES for (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is COc1ccc2c(c1)[C@@H](C(=O)[O-])C2.
What is the InChIKey of (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The InChIKey is FAADDASKWSUUAK-VIFPVBQESA-M. The full InChI is InChI=1S/C10H10O3/c1-13-7-3-2-6-4-9(10(11)12)8(6)5-7/h2-3,5,9H,4H2,1H3,(H,11,12)/p-1/t9-/m0/s1.
What are the key properties of (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate has a molecular weight of 177.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is sourced from PubChem (CID 7055849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).