(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

C16H19ClO8 — CID 122208488

IUPAC(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
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@]1(Cl)C2=O
InChIInChI=1S/C16H19ClO8/c1-14(23)5-15(24)10(19)7-3-6(25-2)4-8(18)9(7)11(20)16(15,17)13(22)12(14)21/h3-4,10,12-13,18-19,21-24H,5H2,1-2H3/t10-,12-,13+,14-,15-,16+/m0/s1
InChIKeyNJTWURSBGZMXTO-OVSZIMMFSA-N
MW374.77 g/mol
LogP-0.78
Rot. Bonds1

About (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

(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 (PubChem CID 122208488) has the molecular formula C16H19ClO8 and a molecular weight of 374.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122208488
Molecular FormulaC16H19ClO8
Molecular Weight374.77 g/mol
Exact Mass374.08
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@]1(Cl)C2=O
InChIInChI=1S/C16H19ClO8/c1-14(23)5-15(24)10(19)7-3-6(25-2)4-8(18)9(7)11(20)16(15,17)13(22)12(14)21/h3-4,10,12-13,18-19,21-24H,5H2,1-2H3/t10-,12-,13+,14-,15-,16+/m0/s1
InChIKeyNJTWURSBGZMXTO-OVSZIMMFSA-N
XLogP-0.78
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.77
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1)[C@H](O)[C@@]1(O)C[C@](C)(O)[C@@H](O)[C@@H](O)[C@]1(Cl)C2=O.
What is the InChIKey of (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?
The InChIKey is NJTWURSBGZMXTO-OVSZIMMFSA-N. The full InChI is InChI=1S/C16H19ClO8/c1-14(23)5-15(24)10(19)7-3-6(25-2)4-8(18)9(7)11(20)16(15,17)13(22)12(14)21/h3-4,10,12-13,18-19,21-24H,5H2,1-2H3/t10-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.77 g/mol, XLogP of -0.78, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).