(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol

C29H48O5Si — CID 134944001

IUPAC(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol
SMILESCC1C([C@H](C)COCc2ccccc2)OC2(C)O[C@H]1C=C[C@@]2(O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48O5Si/c1-20(2)35(21(3)4,22(5)6)32-19-29(30)16-15-26-24(8)27(34-28(29,9)33-26)23(7)17-31-18-25-13-11-10-12-14-25/h10-16,20-24,26-27,30H,17-19H2,1-9H3/t23-,24?,26+,27?,28?,29-/m1/s1
InChIKeyBRBFMWWLECSFDA-BGAUKXMISA-N
MW504.78 g/mol
LogP6.47
Rot. Bonds11

About (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol

(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol (PubChem CID 134944001) has the molecular formula C29H48O5Si and a molecular weight of 504.78 g/mol. Its IUPAC name is (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol.

Molecular Properties

Compound Name(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol
PubChem CID134944001
Molecular FormulaC29H48O5Si
Molecular Weight504.78 g/mol
Exact Mass504.33
IUPAC Name(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol
SMILESCC1C([C@H](C)COCc2ccccc2)OC2(C)O[C@H]1C=C[C@@]2(O)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H48O5Si/c1-20(2)35(21(3)4,22(5)6)32-19-29(30)16-15-26-24(8)27(34-28(29,9)33-26)23(7)17-31-18-25-13-11-10-12-14-25/h10-16,20-24,26-27,30H,17-19H2,1-9H3/t23-,24?,26+,27?,28?,29-/m1/s1
InChIKeyBRBFMWWLECSFDA-BGAUKXMISA-N
XLogP6.47
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-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

(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
1-methyl-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-8-[3-methyl-1-tri(propan-2-yl)silyloxybutan-2-yl]bicyclo[2.2.2]oct-5-en-2-ol
CID 117070478
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
CID 101258879
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10980960
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol?
The IUPAC name of (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol (CID 134944001) is (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol.
What is the SMILES notation for (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol?
The canonical SMILES for (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol is CC1C([C@H](C)COCc2ccccc2)OC2(C)O[C@H]1C=C[C@@]2(O)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol?
The InChIKey is BRBFMWWLECSFDA-BGAUKXMISA-N. The full InChI is InChI=1S/C29H48O5Si/c1-20(2)35(21(3)4,22(5)6)32-19-29(30)16-15-26-24(8)27(34-28(29,9)33-26)23(7)17-31-18-25-13-11-10-12-14-25/h10-16,20-24,26-27,30H,17-19H2,1-9H3/t23-,24?,26+,27?,28?,29-/m1/s1.
What are the key properties of (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol?
(5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol has a molecular weight of 504.78 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-1,4-dimethyl-3-[(2R)-1-phenylmethoxypropan-2-yl]-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol is sourced from PubChem (CID 134944001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).