(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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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).