2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one

C15H18O5 — CID 78108747

IUPAC2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
SMILESCc1cc(O)c2c(c1)C(O)C1CC(O)C(O)CC1C2=O
InChIInChI=1S/C15H18O5/c1-6-2-9-13(12(18)3-6)15(20)8-5-11(17)10(16)4-7(8)14(9)19/h2-3,7-8,10-11,14,16-19H,4-5H2,1H3
InChIKeyXNERQQPKUBHQGD-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.68
Rot. Bonds

About 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one

2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one (PubChem CID 78108747) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one.

Molecular Properties

Compound Name2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
PubChem CID78108747
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
SMILESCc1cc(O)c2c(c1)C(O)C1CC(O)C(O)CC1C2=O
InChIInChI=1S/C15H18O5/c1-6-2-9-13(12(18)3-6)15(20)8-5-11(17)10(16)4-7(8)14(9)19/h2-3,7-8,10-11,14,16-19H,4-5H2,1H3
InChIKeyXNERQQPKUBHQGD-UHFFFAOYSA-N
XLogP0.68
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one with MolForge

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Related Compounds

(2S,3S,4S,4aR,9aR,10S)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 139038022
(2R,3R,4R,4aS,9aS,10R)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 42639666
1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
CID 10199708
(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 162869427
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
CID 11338894
(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25157563
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
4-(2,6-dihydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)-2-(2,6-dihydroxy-4-methylphenyl)-3-hydroxycyclobut-2-en-1-one
CID 154927051
(4S,6Z,9S,10S)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 58373428
(4S,5R,6Z,10S)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 126636664

Frequently Asked Questions

What is the IUPAC name of 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one?
The IUPAC name of 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one (CID 78108747) is 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one.
What is the SMILES notation for 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one?
The canonical SMILES for 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one is Cc1cc(O)c2c(c1)C(O)C1CC(O)C(O)CC1C2=O.
What is the InChIKey of 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one?
The InChIKey is XNERQQPKUBHQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-6-2-9-13(12(18)3-6)15(20)8-5-11(17)10(16)4-7(8)14(9)19/h2-3,7-8,10-11,14,16-19H,4-5H2,1H3.
What are the key properties of 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one?
2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one has a molecular weight of 278.30 g/mol, XLogP of 0.68, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one is sourced from PubChem (CID 78108747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).