(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

C27H29NO6 — CID 14832010

IUPAC(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2
InChIInChI=1S/C27H29NO6/c1-28(15-17-7-5-6-8-21(17)29)20-11-9-16-13-24(32-2)26(33-3)27(34-4)25(16)18-10-12-22(30)23(31)14-19(18)20/h5-8,10,12-14,20,29H,9,11,15H2,1-4H3,(H,30,31)/t20-/m0/s1
InChIKeyLRKICIBMVROIRW-FQEVSTJZSA-N
MW463.53 g/mol
LogP4.27
Rot. Bonds6

About (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 14832010) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID14832010
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2
InChIInChI=1S/C27H29NO6/c1-28(15-17-7-5-6-8-21(17)29)20-11-9-16-13-24(32-2)26(33-3)27(34-4)25(16)18-10-12-22(30)23(31)14-19(18)20/h5-8,10,12-14,20,29H,9,11,15H2,1-4H3,(H,30,31)/t20-/m0/s1
InChIKeyLRKICIBMVROIRW-FQEVSTJZSA-N
XLogP4.27
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
CID 4244902
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 162851607
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4835658
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
CID 82976717
[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 45269968
(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid
CID 175249271

Frequently Asked Questions

What is the IUPAC name of (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 14832010) is (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2.
What is the InChIKey of (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is LRKICIBMVROIRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29NO6/c1-28(15-17-7-5-6-8-21(17)29)20-11-9-16-13-24(32-2)26(33-3)27(34-4)25(16)18-10-12-22(30)23(31)14-19(18)20/h5-8,10,12-14,20,29H,9,11,15H2,1-4H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 463.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 14832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).