(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene

C20H14O — CID 91016426

IUPAC(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene
SMILESc1cc2ccc3cc4c(c5ccc(c1)c2c35)[C@H]1O[C@H]1CC4
InChIInChI=1S/C20H14O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-6,8,10,16,20H,7,9H2/t16-,20-/m0/s1
InChIKeyDUHHIDHETBMUJJ-JXFKEZNVSA-N
MW270.33 g/mol
LogP4.97
Rot. Bonds

About (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene

(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene (PubChem CID 91016426) has the molecular formula C20H14O and a molecular weight of 270.33 g/mol. Its IUPAC name is (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene.

Molecular Properties

Compound Name(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene
PubChem CID91016426
Molecular FormulaC20H14O
Molecular Weight270.33 g/mol
Exact Mass270.10
IUPAC Name(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene
SMILESc1cc2ccc3cc4c(c5ccc(c1)c2c35)[C@H]1O[C@H]1CC4
InChIInChI=1S/C20H14O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-6,8,10,16,20H,7,9H2/t16-,20-/m0/s1
InChIKeyDUHHIDHETBMUJJ-JXFKEZNVSA-N
XLogP4.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene?
The IUPAC name of (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene (CID 91016426) is (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene.
What is the SMILES notation for (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene?
The canonical SMILES for (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene is c1cc2ccc3cc4c(c5ccc(c1)c2c35)[C@H]1O[C@H]1CC4.
What is the InChIKey of (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene?
The InChIKey is DUHHIDHETBMUJJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H14O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-6,8,10,16,20H,7,9H2/t16-,20-/m0/s1.
What are the key properties of (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene?
(3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene has a molecular weight of 270.33 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene is sourced from PubChem (CID 91016426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).