(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one

C25H20O5 — CID 10046531

IUPAC(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one
SMILESCOc1cc(OC)c2c3c1C(=O)C[C@@H]1c4ccccc4O[C@@H](c4cccc(O)c4-2)[C@H]31
InChIInChI=1S/C25H20O5/c1-28-18-11-19(29-2)23-20-13(7-5-8-15(20)26)25-21-14(10-16(27)22(18)24(21)23)12-6-3-4-9-17(12)30-25/h3-9,11,14,21,25-26H,10H2,1-2H3/t14-,21+,25+/m1/s1
InChIKeyRAHLNYQUSMLHPY-XILATRJDSA-N
MW400.43 g/mol
LogP4.98
Rot. Bonds2

About (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one

(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one (PubChem CID 10046531) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one.

Molecular Properties

Compound Name(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one
PubChem CID10046531
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one
SMILESCOc1cc(OC)c2c3c1C(=O)C[C@@H]1c4ccccc4O[C@@H](c4cccc(O)c4-2)[C@H]31
InChIInChI=1S/C25H20O5/c1-28-18-11-19(29-2)23-20-13(7-5-8-15(20)26)25-21-14(10-16(27)22(18)24(21)23)12-6-3-4-9-17(12)30-25/h3-9,11,14,21,25-26H,10H2,1-2H3/t14-,21+,25+/m1/s1
InChIKeyRAHLNYQUSMLHPY-XILATRJDSA-N
XLogP4.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one?
The IUPAC name of (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one (CID 10046531) is (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one.
What is the SMILES notation for (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one?
The canonical SMILES for (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one is COc1cc(OC)c2c3c1C(=O)C[C@@H]1c4ccccc4O[C@@H](c4cccc(O)c4-2)[C@H]31.
What is the InChIKey of (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one?
The InChIKey is RAHLNYQUSMLHPY-XILATRJDSA-N. The full InChI is InChI=1S/C25H20O5/c1-28-18-11-19(29-2)23-20-13(7-5-8-15(20)26)25-21-14(10-16(27)22(18)24(21)23)12-6-3-4-9-17(12)30-25/h3-9,11,14,21,25-26H,10H2,1-2H3/t14-,21+,25+/m1/s1.
What are the key properties of (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one?
(1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one has a molecular weight of 400.43 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,23S)-6-hydroxy-9,11-dimethoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one is sourced from PubChem (CID 10046531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).