(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol

C26H20O3 — CID 11749319

IUPAC(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol
SMILESCOc1ccc(C2(O)c3ccccc3C3=C(c4ccccc42)[C@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C26H20O3/c1-28-17-12-10-16(11-13-17)26(27)20-8-4-2-6-18(20)24-22-14-15-23(29-22)25(24)19-7-3-5-9-21(19)26/h2-15,22-23,27H,1H3/t22-,23+,26?
InChIKeyZOMYJZXLIYHFFG-XZQOPNAISA-N
MW380.44 g/mol
LogP4.54
Rot. Bonds2

About (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol

(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol (PubChem CID 11749319) has the molecular formula C26H20O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol.

Molecular Properties

Compound Name(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol
PubChem CID11749319
Molecular FormulaC26H20O3
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol
SMILESCOc1ccc(C2(O)c3ccccc3C3=C(c4ccccc42)[C@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C26H20O3/c1-28-17-12-10-16(11-13-17)26(27)20-8-4-2-6-18(20)24-22-14-15-23(29-22)25(24)19-7-3-5-9-21(19)26/h2-15,22-23,27H,1H3/t22-,23+,26?
InChIKeyZOMYJZXLIYHFFG-XZQOPNAISA-N
XLogP4.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol?
The IUPAC name of (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol (CID 11749319) is (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol.
What is the SMILES notation for (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol?
The canonical SMILES for (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol is COc1ccc(C2(O)c3ccccc3C3=C(c4ccccc42)[C@H]2C=C[C@@H]3O2)cc1.
What is the InChIKey of (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol?
The InChIKey is ZOMYJZXLIYHFFG-XZQOPNAISA-N. The full InChI is InChI=1S/C26H20O3/c1-28-17-12-10-16(11-13-17)26(27)20-8-4-2-6-18(20)24-22-14-15-23(29-22)25(24)19-7-3-5-9-21(19)26/h2-15,22-23,27H,1H3/t22-,23+,26?.
What are the key properties of (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol?
(1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol has a molecular weight of 380.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-9-(4-methoxyphenyl)-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3,5,7,10,12,14,18-octaen-9-ol is sourced from PubChem (CID 11749319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).