(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol

C28H30O6 — CID 68781201

IUPAC(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
SMILESOC1O[C@@H]2COCc3ccccc3CO[C@@H]([C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-29H,15-19H2/t24-,25-,26+,27-,28?/m1/s1
InChIKeyRNACGQJRMFYJGO-GJMNKMQNSA-N
MW462.54 g/mol
LogP3.99
Rot. Bonds6

About (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol

(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol (PubChem CID 68781201) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol.

Molecular Properties

Compound Name(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
PubChem CID68781201
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
SMILESOC1O[C@@H]2COCc3ccccc3CO[C@@H]([C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-29H,15-19H2/t24-,25-,26+,27-,28?/m1/s1
InChIKeyRNACGQJRMFYJGO-GJMNKMQNSA-N
XLogP3.99
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol with MolForge

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Related Compounds

(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90947538
(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90727270
(1S,21R,23S,24R,25R)-23-(2,6-dimethylphenyl)sulfanyl-24,25-bis(phenylmethoxy)-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaene
CID 177488718
19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
CID 143848100
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855

Frequently Asked Questions

What is the IUPAC name of (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol?
The IUPAC name of (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol (CID 68781201) is (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol.
What is the SMILES notation for (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol?
The canonical SMILES for (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol is OC1O[C@@H]2COCc3ccccc3CO[C@@H]([C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol?
The InChIKey is RNACGQJRMFYJGO-GJMNKMQNSA-N. The full InChI is InChI=1S/C28H30O6/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-29H,15-19H2/t24-,25-,26+,27-,28?/m1/s1.
What are the key properties of (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol?
(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol has a molecular weight of 462.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol is sourced from PubChem (CID 68781201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).