(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene

C28H24O3 — CID 15498942

IUPAC(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C=C(c3ccccc3)C=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C28H24O3/c1-29-22-13-14-23(30-2)26-25(22)27-21-16-19(17-9-5-3-6-10-17)15-20(24(21)28(26)31-27)18-11-7-4-8-12-18/h3-16,21,24,27-28H,1-2H3/t21-,24+,27-,28+/m1/s1
InChIKeyCZSRZBLLHHYLAV-YJNPJNMISA-N
MW408.50 g/mol
LogP6.24
Rot. Bonds4

About (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene

(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene (PubChem CID 15498942) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene.

Molecular Properties

Compound Name(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
PubChem CID15498942
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C=C(c3ccccc3)C=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C28H24O3/c1-29-22-13-14-23(30-2)26-25(22)27-21-16-19(17-9-5-3-6-10-17)15-20(24(21)28(26)31-27)18-11-7-4-8-12-18/h3-16,21,24,27-28H,1-2H3/t21-,24+,27-,28+/m1/s1
InChIKeyCZSRZBLLHHYLAV-YJNPJNMISA-N
XLogP6.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene with MolForge

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Related Compounds

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CID 101075562
7-methyl-2,4-diphenylbicyclo[4.1.0]hepta-2,4-diene
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(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 101075560
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
(1S,8R)-4,5-dimethoxy-10-phenyltetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
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2,3-dimethoxy-9,10-diphenylphenanthrene
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(9R)-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The IUPAC name of (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene (CID 15498942) is (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene.
What is the SMILES notation for (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The canonical SMILES for (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene is COc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C=C(c3ccccc3)C=C(c3ccccc3)[C@@H]21.
What is the InChIKey of (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The InChIKey is CZSRZBLLHHYLAV-YJNPJNMISA-N. The full InChI is InChI=1S/C28H24O3/c1-29-22-13-14-23(30-2)26-25(22)27-21-16-19(17-9-5-3-6-10-17)15-20(24(21)28(26)31-27)18-11-7-4-8-12-18/h3-16,21,24,27-28H,1-2H3/t21-,24+,27-,28+/m1/s1.
What are the key properties of (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene has a molecular weight of 408.50 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene is sourced from PubChem (CID 15498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).