[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate

C19H18O4 — CID 101420147

IUPAC[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
SMILESC=C(c1ccccc1)[C@@]1(O)c2c(OC)cccc2[C@@H]1OC(C)=O
InChIInChI=1S/C19H18O4/c1-12(14-8-5-4-6-9-14)19(21)17-15(18(19)23-13(2)20)10-7-11-16(17)22-3/h4-11,18,21H,1H2,2-3H3/t18-,19+/m0/s1
InChIKeyFNJFXLVBFNEYPZ-RBUKOAKNSA-N
MW310.35 g/mol
LogP3.21
Rot. Bonds4

About [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate

[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate (PubChem CID 101420147) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate.

Molecular Properties

Compound Name[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
PubChem CID101420147
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
SMILESC=C(c1ccccc1)[C@@]1(O)c2c(OC)cccc2[C@@H]1OC(C)=O
InChIInChI=1S/C19H18O4/c1-12(14-8-5-4-6-9-14)19(21)17-15(18(19)23-13(2)20)10-7-11-16(17)22-3/h4-11,18,21H,1H2,2-3H3/t18-,19+/m0/s1
InChIKeyFNJFXLVBFNEYPZ-RBUKOAKNSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate with MolForge

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Related Compounds

trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
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CID 98162438
3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
CID 166125462
[(2R,3S)-2-(2-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl] acetate
CID 10903010
1-methoxy-2-[(1S,2S)-2-methyl-2-prop-1-en-2-ylcyclopropyl]benzene
CID 134968527
[(7S,8S)-5-methoxy-8-methyl-7-[(Z)-3-oxobut-1-enyl]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate
CID 11961718
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
3-(2-methoxyphenyl)benzoic acid
CID 2759547
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
acetyl 2,6-dimethoxybenzoate
CID 57154954

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The IUPAC name of [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate (CID 101420147) is [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate.
What is the SMILES notation for [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The canonical SMILES for [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate is C=C(c1ccccc1)[C@@]1(O)c2c(OC)cccc2[C@@H]1OC(C)=O.
What is the InChIKey of [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
The InChIKey is FNJFXLVBFNEYPZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H18O4/c1-12(14-8-5-4-6-9-14)19(21)17-15(18(19)23-13(2)20)10-7-11-16(17)22-3/h4-11,18,21H,1H2,2-3H3/t18-,19+/m0/s1.
What are the key properties of [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate?
[(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate has a molecular weight of 310.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-8-hydroxy-2-methoxy-8-(1-phenylethenyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl] acetate is sourced from PubChem (CID 101420147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).