(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one

C14H14O3 — CID 154714956

IUPAC(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CCC[C@H]1O2
InChIInChI=1S/C14H14O3/c1-16-10-5-6-13-9(7-10)8-11-12(15)3-2-4-14(11)17-13/h5-8,14H,2-4H2,1H3/t14-/m1/s1
InChIKeyZKSSTRNJVAJKKH-CQSZACIVSA-N
MW230.26 g/mol
LogP2.59
Rot. Bonds1

About (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one

(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one (PubChem CID 154714956) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
PubChem CID154714956
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CCC[C@H]1O2
InChIInChI=1S/C14H14O3/c1-16-10-5-6-13-9(7-10)8-11-12(15)3-2-4-14(11)17-13/h5-8,14H,2-4H2,1H3/t14-/m1/s1
InChIKeyZKSSTRNJVAJKKH-CQSZACIVSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11572462
(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11579782
8-methoxy-2,3,4,4a-tetrahydrodibenzofuran
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6,19-dimethoxy-2,23-dioxapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3(8),4,6,9,15,17(22),18,20-octaene
CID 139179150
1-(6-methoxy-2-methyl-2H-chromen-3-yl)imidazole
CID 23311216
(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one
CID 70621180
methyl 2-(dimethylamino)-6-methoxy-2H-chromene-3-carboxylate
CID 132992286
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-methoxy-2H-chromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one?
The IUPAC name of (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one (CID 154714956) is (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one.
What is the SMILES notation for (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one?
The canonical SMILES for (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one is COc1ccc2c(c1)C=C1C(=O)CCC[C@H]1O2.
What is the InChIKey of (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one?
The InChIKey is ZKSSTRNJVAJKKH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14O3/c1-16-10-5-6-13-9(7-10)8-11-12(15)3-2-4-14(11)17-13/h5-8,14H,2-4H2,1H3/t14-/m1/s1.
What are the key properties of (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one?
(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one has a molecular weight of 230.26 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one is sourced from PubChem (CID 154714956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).