(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C13H16O4 — CID 15061196

IUPAC(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCc1c(OC)cc2c(c1O)C(=O)CC[C@@H]2O
InChIInChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyNNATXEPYMGAPGR-VIFPVBQESA-N
MW236.27 g/mol
LogP1.97
Rot. Bonds2

About (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 15061196) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID15061196
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCc1c(OC)cc2c(c1O)C(=O)CC[C@@H]2O
InChIInChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyNNATXEPYMGAPGR-VIFPVBQESA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-7-ethyl-4,8-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139588653
7-(1-ethoxyethyl)-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 162989509
4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 162911421
8-ethyl-7-hydroxy-9-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 18361942
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
1-cyclopropyl-3-ethyl-2,4-difluoro-5-methoxybenzene
CID 139420783
2,3-diethyl-4-methoxy-6-methylphenol
CID 162375144
ethane;4-ethyl-5-methoxybenzene-1,3-diol
CID 153353458
2-ethyl-3-methoxynaphthalen-1-ol
CID 14616011
7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 142452031
3-(5-chloro-2-ethyl-3-methoxyphenyl)piperidine
CID 117387978
2-ethyl-3-methoxy-8-methylnaphthalen-1-ol
CID 14616022

Frequently Asked Questions

What is the IUPAC name of (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 15061196) is (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is CCc1c(OC)cc2c(c1O)C(=O)CC[C@@H]2O.
What is the InChIKey of (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NNATXEPYMGAPGR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 236.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 15061196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).