(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C12H15ClO2 — CID 104546659

IUPAC(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCOc1ccc(Cl)c2c1CCCC[C@@H]2O
InChIInChI=1S/C12H15ClO2/c1-15-11-7-6-9(13)12-8(11)4-2-3-5-10(12)14/h6-7,10,14H,2-5H2,1H3/t10-/m0/s1
InChIKeyYQECDZMGBJAKMZ-JTQLQIEISA-N
MW226.70 g/mol
LogP3.11
Rot. Bonds1

About (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 104546659) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID104546659
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCOc1ccc(Cl)c2c1CCCC[C@@H]2O
InChIInChI=1S/C12H15ClO2/c1-15-11-7-6-9(13)12-8(11)4-2-3-5-10(12)14/h6-7,10,14H,2-5H2,1H3/t10-/m0/s1
InChIKeyYQECDZMGBJAKMZ-JTQLQIEISA-N
XLogP3.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 104546674
1,8-dichloro-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 104546666
5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887640
1-[(1R)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 21120088
5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 62735461
7-chloro-4-methoxy-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 18386395
8-chloro-5-methoxy-N-methyl-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 138400676
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
CID 167913171
1,2-dimethoxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-5-ol
CID 23730575
N-(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylprop-2-enamide
CID 127267426
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504

Frequently Asked Questions

What is the IUPAC name of (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 104546659) is (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is COc1ccc(Cl)c2c1CCCC[C@@H]2O.
What is the InChIKey of (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is YQECDZMGBJAKMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClO2/c1-15-11-7-6-9(13)12-8(11)4-2-3-5-10(12)14/h6-7,10,14H,2-5H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 226.70 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 104546659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).