(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene

C28H22O — CID 13272549

IUPAC(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene
SMILESC1=C[C@@H]2[C@H](C=C1)[C@@H]1[C@H]2[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H22O/c1-3-11-19(12-4-1)27-23-17-9-10-18-24(23)28(29-27,20-13-5-2-6-14-20)26-22-16-8-7-15-21(22)25(26)27/h1-18,21-22,25-26H/t21-,22+,25+,26-,27+,28-
InChIKeyDKHODCDLJPYBFX-FPZITIEKSA-N
MW374.48 g/mol
LogP5.82
Rot. Bonds2

About (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene

(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene (PubChem CID 13272549) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene.

Molecular Properties

Compound Name(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene
PubChem CID13272549
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene
SMILESC1=C[C@@H]2[C@H](C=C1)[C@@H]1[C@H]2[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C28H22O/c1-3-11-19(12-4-1)27-23-17-9-10-18-24(23)28(29-27,20-13-5-2-6-14-20)26-22-16-8-7-15-21(22)25(26)27/h1-18,21-22,25-26H/t21-,22+,25+,26-,27+,28-
InChIKeyDKHODCDLJPYBFX-FPZITIEKSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}

Analyze (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene?
The IUPAC name of (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene (CID 13272549) is (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene.
What is the SMILES notation for (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene?
The canonical SMILES for (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene is C1=C[C@@H]2[C@H](C=C1)[C@@H]1[C@H]2[C@@]2(c3ccccc3)O[C@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene?
The InChIKey is DKHODCDLJPYBFX-FPZITIEKSA-N. The full InChI is InChI=1S/C28H22O/c1-3-11-19(12-4-1)27-23-17-9-10-18-24(23)28(29-27,20-13-5-2-6-14-20)26-22-16-8-7-15-21(22)25(26)27/h1-18,21-22,25-26H/t21-,22+,25+,26-,27+,28-.
What are the key properties of (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene?
(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene has a molecular weight of 374.48 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene is sourced from PubChem (CID 13272549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).