methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate

C26H32O4 — CID 145043184

IUPACmethyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
SMILESCOC(=O)C1CC(Cc2ccc([C@H](C)CCC(C)=O)cc2)CCc2cc(O)ccc21
InChIInChI=1S/C26H32O4/c1-17(4-5-18(2)27)21-9-6-19(7-10-21)14-20-8-11-22-16-23(28)12-13-24(22)25(15-20)26(29)30-3/h6-7,9-10,12-13,16-17,20,25,28H,4-5,8,11,14-15H2,1-3H3/t17-,20?,25?/m1/s1
InChIKeyRUFKCJKPUCAXPL-MBUSERKCSA-N
MW408.54 g/mol
LogP5.32
Rot. Bonds7

About methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate

methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate (PubChem CID 145043184) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
PubChem CID145043184
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Namemethyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
SMILESCOC(=O)C1CC(Cc2ccc([C@H](C)CCC(C)=O)cc2)CCc2cc(O)ccc21
InChIInChI=1S/C26H32O4/c1-17(4-5-18(2)27)21-9-6-19(7-10-21)14-20-8-11-22-16-23(28)12-13-24(22)25(15-20)26(29)30-3/h6-7,9-10,12-13,16-17,20,25,28H,4-5,8,11,14-15H2,1-3H3/t17-,20?,25?/m1/s1
InChIKeyRUFKCJKPUCAXPL-MBUSERKCSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544
methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166706609
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl (13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 58621961
1-(2-phenylpropylamino)-2,3-dihydro-1H-inden-5-ol
CID 107681875
methyl 2-[2-(4-hydroxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83930458
5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139330653
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
methyl 2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 82585281
1-(methoxyamino)-2,3-dihydro-1H-inden-5-ol
CID 103847278

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The IUPAC name of methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate (CID 145043184) is methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The canonical SMILES for methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate is COC(=O)C1CC(Cc2ccc([C@H](C)CCC(C)=O)cc2)CCc2cc(O)ccc21.
What is the InChIKey of methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The InChIKey is RUFKCJKPUCAXPL-MBUSERKCSA-N. The full InChI is InChI=1S/C26H32O4/c1-17(4-5-18(2)27)21-9-6-19(7-10-21)14-20-8-11-22-16-23(28)12-13-24(22)25(15-20)26(29)30-3/h6-7,9-10,12-13,16-17,20,25,28H,4-5,8,11,14-15H2,1-3H3/t17-,20?,25?/m1/s1.
What are the key properties of methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate is sourced from PubChem (CID 145043184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).