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

C21H25NO5 — CID 162851607

IUPAC(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2
InChIInChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-17(24)20(26-4)21(27-5)19(12)13-7-9-18(25-3)16(23)11-14(13)15/h7,9-11,15,24H,6,8H2,1-5H3/t15-/m0/s1
InChIKeyMLHOGHQSSRAXKU-HNNXBMFYSA-N
MW371.43 g/mol
LogP2.99
Rot. Bonds4

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

(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 162851607) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID162851607
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2
InChIInChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-17(24)20(26-4)21(27-5)19(12)13-7-9-18(25-3)16(23)11-14(13)15/h7,9-11,15,24H,6,8H2,1-5H3/t15-/m0/s1
InChIKeyMLHOGHQSSRAXKU-HNNXBMFYSA-N
XLogP2.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one with MolForge

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Related Compounds

7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413737
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
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
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14832010
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413735
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
[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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 162851607) is (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2.
What is the InChIKey of (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is MLHOGHQSSRAXKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-17(24)20(26-4)21(27-5)19(12)13-7-9-18(25-3)16(23)11-14(13)15/h7,9-11,15,24H,6,8H2,1-5H3/t15-/m0/s1.
What are the key properties of (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 371.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 162851607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).