2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione

C23H24O8 — CID 90803722

IUPAC2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESCc1cc2c(c(O)c1O[C@H]1CC(CO)[C@H](C)C(O)[C@H]1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C23H24O8/c1-9-6-13-17(21(29)16-12(19(13)27)4-3-5-14(16)25)22(30)23(9)31-15-7-11(8-24)10(2)18(26)20(15)28/h3-6,10-11,15,18,20,24-26,28,30H,7-8H2,1-2H3/t10-,11?,15-,18?,20-/m0/s1
InChIKeyJTODSFFYZMDIHP-LPSKVVDISA-N
MW428.44 g/mol
LogP1.30
Rot. Bonds3

About 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione

2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione (PubChem CID 90803722) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione
PubChem CID90803722
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESCc1cc2c(c(O)c1O[C@H]1CC(CO)[C@H](C)C(O)[C@H]1O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C23H24O8/c1-9-6-13-17(21(29)16-12(19(13)27)4-3-5-14(16)25)22(30)23(9)31-15-7-11(8-24)10(2)18(26)20(15)28/h3-6,10-11,15,18,20,24-26,28,30H,7-8H2,1-2H3/t10-,11?,15-,18?,20-/m0/s1
InChIKeyJTODSFFYZMDIHP-LPSKVVDISA-N
XLogP1.30
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The IUPAC name of 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione (CID 90803722) is 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione is Cc1cc2c(c(O)c1O[C@H]1CC(CO)[C@H](C)C(O)[C@H]1O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The InChIKey is JTODSFFYZMDIHP-LPSKVVDISA-N. The full InChI is InChI=1S/C23H24O8/c1-9-6-13-17(21(29)16-12(19(13)27)4-3-5-14(16)25)22(30)23(9)31-15-7-11(8-24)10(2)18(26)20(15)28/h3-6,10-11,15,18,20,24-26,28,30H,7-8H2,1-2H3/t10-,11?,15-,18?,20-/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione?
2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione has a molecular weight of 428.44 g/mol, XLogP of 1.30, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 90803722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).