(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene

C25H20O2 — CID 139114499

IUPAC(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C[C@H]2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C25H20O2/c1-26-22-7-8-23(27-2)25-21-13-20(24(22)25)18-11-16-9-14-5-3-4-6-15(14)10-17(16)12-19(18)21/h3-12,20-21H,13H2,1-2H3/t20-,21+
InChIKeyXFCHYHZJPSSOOA-OYRHEFFESA-N
MW352.43 g/mol
LogP5.99
Rot. Bonds2

About (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene

(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene (PubChem CID 139114499) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene.

Molecular Properties

Compound Name(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene
PubChem CID139114499
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C[C@H]2c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C25H20O2/c1-26-22-7-8-23(27-2)25-21-13-20(24(22)25)18-11-16-9-14-5-3-4-6-15(14)10-17(16)12-19(18)21/h3-12,20-21H,13H2,1-2H3/t20-,21+
InChIKeyXFCHYHZJPSSOOA-OYRHEFFESA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene?
The IUPAC name of (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene (CID 139114499) is (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene.
What is the SMILES notation for (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene?
The canonical SMILES for (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene is COc1ccc(OC)c2c1[C@@H]1C[C@H]2c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene?
The InChIKey is XFCHYHZJPSSOOA-OYRHEFFESA-N. The full InChI is InChI=1S/C25H20O2/c1-26-22-7-8-23(27-2)25-21-13-20(24(22)25)18-11-16-9-14-5-3-4-6-15(14)10-17(16)12-19(18)21/h3-12,20-21H,13H2,1-2H3/t20-,21+.
What are the key properties of (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene?
(1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene has a molecular weight of 352.43 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-18,21-dimethoxyhexacyclo[14.6.1.02,15.04,13.06,11.017,22]tricosa-2,4,6,8,10,12,14,17,19,21-decaene is sourced from PubChem (CID 139114499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).