(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C30H26O3 — CID 101036078

IUPAC(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ccc(COc2ccc3c(c2)C[C@@H]2O[C@H]3Cc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H26O3/c1-3-7-21(8-4-1)19-31-25-11-13-27-23(15-25)17-29-28-14-12-26(16-24(28)18-30(27)33-29)32-20-22-9-5-2-6-10-22/h1-16,29-30H,17-20H2/t29-,30-/m0/s1
InChIKeyXWTFRMTWXCCEKP-KYJUHHDHSA-N
MW434.54 g/mol
LogP6.76
Rot. Bonds6

About (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 101036078) has the molecular formula C30H26O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID101036078
Molecular FormulaC30H26O3
Molecular Weight434.54 g/mol
Exact Mass434.19
IUPAC Name(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ccc(COc2ccc3c(c2)C[C@@H]2O[C@H]3Cc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H26O3/c1-3-7-21(8-4-1)19-31-25-11-13-27-23(15-25)17-29-28-14-12-26(16-24(28)18-30(27)33-29)32-20-22-9-5-2-6-10-22/h1-16,29-30H,17-20H2/t29-,30-/m0/s1
InChIKeyXWTFRMTWXCCEKP-KYJUHHDHSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 101036078) is (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is c1ccc(COc2ccc3c(c2)C[C@@H]2O[C@H]3Cc3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is XWTFRMTWXCCEKP-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H26O3/c1-3-7-21(8-4-1)19-31-25-11-13-27-23(15-25)17-29-28-14-12-26(16-24(28)18-30(27)33-29)32-20-22-9-5-2-6-10-22/h1-16,29-30H,17-20H2/t29-,30-/m0/s1.
What are the key properties of (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 434.54 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 101036078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).