(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol

C38H49ClO6Si — CID 10604440

IUPAC(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
SMILESCC(C)(C)[Si](OC(/C=C/[C@@H]1[C@@H](CO)[C@@H](O)CC[C@H]1OC1CCCCO1)COc1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H49ClO6Si/c1-38(2,3)46(31-15-6-4-7-16-31,32-17-8-5-9-18-32)45-30(27-43-29-14-12-13-28(39)25-29)20-21-33-34(26-40)35(41)22-23-36(33)44-37-19-10-11-24-42-37/h4-9,12-18,20-21,25,30,33-37,40-41H,10-11,19,22-24,26-27H2,1-3H3/b21-20+/t30?,33-,34-,35+,36-,37?/m1/s1
InChIKeyVXPZHTRXPQFQHR-HERDNBOZSA-N
MW665.34 g/mol
LogP6.51
Rot. Bonds12

About (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol

(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol (PubChem CID 10604440) has the molecular formula C38H49ClO6Si and a molecular weight of 665.34 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
PubChem CID10604440
Molecular FormulaC38H49ClO6Si
Molecular Weight665.34 g/mol
Exact Mass664.30
IUPAC Name(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
SMILESCC(C)(C)[Si](OC(/C=C/[C@@H]1[C@@H](CO)[C@@H](O)CC[C@H]1OC1CCCCO1)COc1cccc(Cl)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H49ClO6Si/c1-38(2,3)46(31-15-6-4-7-16-31,32-17-8-5-9-18-32)45-30(27-43-29-14-12-13-28(39)25-29)20-21-33-34(26-40)35(41)22-23-36(33)44-37-19-10-11-24-42-37/h4-9,12-18,20-21,25,30,33-37,40-41H,10-11,19,22-24,26-27H2,1-3H3/b21-20+/t30?,33-,34-,35+,36-,37?/m1/s1
InChIKeyVXPZHTRXPQFQHR-HERDNBOZSA-N
XLogP6.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.34
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-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

(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
CID 173359822
(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
CID 59096175
3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 11203959
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
CID 70522095
[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol
CID 68746538
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane
CID 91276620
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
tert-butyl-[(Z)-1-(oxan-2-yloxy)-8-trimethylsilyloct-5-en-4-yl]oxy-diphenylsilane
CID 10602504

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol (CID 10604440) is (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol is CC(C)(C)[Si](OC(/C=C/[C@@H]1[C@@H](CO)[C@@H](O)CC[C@H]1OC1CCCCO1)COc1cccc(Cl)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol?
The InChIKey is VXPZHTRXPQFQHR-HERDNBOZSA-N. The full InChI is InChI=1S/C38H49ClO6Si/c1-38(2,3)46(31-15-6-4-7-16-31,32-17-8-5-9-18-32)45-30(27-43-29-14-12-13-28(39)25-29)20-21-33-34(26-40)35(41)22-23-36(33)44-37-19-10-11-24-42-37/h4-9,12-18,20-21,25,30,33-37,40-41H,10-11,19,22-24,26-27H2,1-3H3/b21-20+/t30?,33-,34-,35+,36-,37?/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol?
(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol has a molecular weight of 665.34 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol is sourced from PubChem (CID 10604440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).