(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

C16H20O7 — CID 139038022

IUPAC(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
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+/m1/s1
InChIKeyNDGIDBHYSCKXJM-XZDMNDASSA-N
MW324.33 g/mol
LogP-0.26
Rot. Bonds1

About (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

(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 (PubChem CID 139038022) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139038022
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(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
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+/m1/s1
InChIKeyNDGIDBHYSCKXJM-XZDMNDASSA-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 (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
(1R,9R,12S,14R)-6-hydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one
CID 156581085
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
(3S,4R)-4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139589915
2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
CID 78108747
(1R,2S,3S,4aS,9aR,10S)-9a-chloro-1,2,3,4a,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,10-tetrahydroanthracen-9-one
CID 122208488
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
(3S,4S)-3,4,8-trihydroxy-6-methoxy-3-(2-oxopropyl)-2,4-dihydronaphthalen-1-one
CID 25225507
(1R,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 158690560
2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
CID 163065685
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is NDGIDBHYSCKXJM-XZDMNDASSA-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+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 139038022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).