(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

C16H20O7 — CID 42639666

IUPAC(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
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@H](C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O
InChIInChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12,14-15,17-18,20-22H,5H2,1-2H3/t8-,10+,12-,14-,15+,16+/m0/s1
InChIKeyNDGIDBHYSCKXJM-CBDPYCFPSA-N
MW324.33 g/mol
LogP-0.26
Rot. Bonds1

About (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

(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 (PubChem CID 42639666) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42639666
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@H](C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O
InChIInChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12,14-15,17-18,20-22H,5H2,1-2H3/t8-,10+,12-,14-,15+,16+/m0/s1
InChIKeyNDGIDBHYSCKXJM-CBDPYCFPSA-N
XLogP-0.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)[C@H](O)[C@@H]1[C@H](C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O.
What is the InChIKey of (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?
The InChIKey is NDGIDBHYSCKXJM-CBDPYCFPSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12,14-15,17-18,20-22H,5H2,1-2H3/t8-,10+,12-,14-,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.33 g/mol, XLogP of -0.26, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42639666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).