1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one

C15H18O7 — CID 75966144

IUPAC1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESCC12Oc3cc(CO)cc(O)c3C(=O)C1(O)C(O)CCC2O
InChIInChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3
InChIKeySCOQIJBVVKZZHE-UHFFFAOYSA-N
MW310.30 g/mol
LogP-0.54
Rot. Bonds1

About 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one

1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 75966144) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID75966144
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
SMILESCC12Oc3cc(CO)cc(O)c3C(=O)C1(O)C(O)CCC2O
InChIInChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3
InChIKeySCOQIJBVVKZZHE-UHFFFAOYSA-N
XLogP-0.54
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(4S,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-4a-methyl-3,4-dihydro-2H-xanthen-9-one
CID 139590287
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
CID 85120620
4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione
CID 127054549
(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
CID 172516483
4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
CID 127054560
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
5-hydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122581168
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 170915590
(9R)-3-ethyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 155396490
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
3-ethyl-10-(hydroxymethyl)-6,6-dimethylbenzo[c]chromen-1-ol
CID 155688754

Frequently Asked Questions

What is the IUPAC name of 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one (CID 75966144) is 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one is CC12Oc3cc(CO)cc(O)c3C(=O)C1(O)C(O)CCC2O.
What is the InChIKey of 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is SCOQIJBVVKZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3.
What are the key properties of 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one?
1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 310.30 g/mol, XLogP of -0.54, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 75966144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).