(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

C33H44O6 — CID 11006022

IUPAC(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=CC[C@H]1O[C@H]2C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H44O6/c1-3-11-28-27(34)17-18-33(2)31(38-28)21-30-32(39-33)29(36-23-25-14-8-5-9-15-25)20-26(37-30)16-10-19-35-22-24-12-6-4-7-13-24/h3-9,12-15,26-32,34H,1,10-11,16-23H2,2H3/t26-,27+,28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyIFTFRHTUEKBIAS-MGEJVZHUSA-N
MW536.71 g/mol
LogP5.76
Rot. Bonds11

About (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (PubChem CID 11006022) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
PubChem CID11006022
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=CC[C@H]1O[C@H]2C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C33H44O6/c1-3-11-28-27(34)17-18-33(2)31(38-28)21-30-32(39-33)29(36-23-25-14-8-5-9-15-25)20-26(37-30)16-10-19-35-22-24-12-6-4-7-13-24/h3-9,12-15,26-32,34H,1,10-11,16-23H2,2H3/t26-,27+,28-,29+,30-,31+,32+,33-/m1/s1
InChIKeyIFTFRHTUEKBIAS-MGEJVZHUSA-N
XLogP5.76
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
CID 10984458
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
CID 11017661
(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218628
(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218632
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
CID 102276421
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde
CID 101162056
3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
CID 11967133

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The IUPAC name of (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (CID 11006022) is (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.
What is the SMILES notation for (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The canonical SMILES for (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is C=CC[C@H]1O[C@H]2C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The InChIKey is IFTFRHTUEKBIAS-MGEJVZHUSA-N. The full InChI is InChI=1S/C33H44O6/c1-3-11-28-27(34)17-18-33(2)31(38-28)21-30-32(39-33)29(36-23-25-14-8-5-9-15-25)20-26(37-30)16-10-19-35-22-24-12-6-4-7-13-24/h3-9,12-15,26-32,34H,1,10-11,16-23H2,2H3/t26-,27+,28-,29+,30-,31+,32+,33-/m1/s1.
What are the key properties of (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol has a molecular weight of 536.71 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is sourced from PubChem (CID 11006022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).