(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol

C28H48O2S2 — CID 134938128

IUPAC(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol
SMILESCCCCCCCCCC[C@H](OCc1ccccc1)[C@@H](O)CCCC1(C(C)C)SCCS1
InChIInChI=1S/C28H48O2S2/c1-4-5-6-7-8-9-10-14-19-27(30-23-25-16-12-11-13-17-25)26(29)18-15-20-28(24(2)3)31-21-22-32-28/h11-13,16-17,24,26-27,29H,4-10,14-15,18-23H2,1-3H3/t26-,27-/m0/s1
InChIKeyOGXZPSJAYCAGQG-SVBPBHIXSA-N
MW480.82 g/mol
LogP8.47
Rot. Bonds18

About (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol

(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol (PubChem CID 134938128) has the molecular formula C28H48O2S2 and a molecular weight of 480.82 g/mol. Its IUPAC name is (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol
PubChem CID134938128
Molecular FormulaC28H48O2S2
Molecular Weight480.82 g/mol
Exact Mass480.31
IUPAC Name(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol
SMILESCCCCCCCCCC[C@H](OCc1ccccc1)[C@@H](O)CCCC1(C(C)C)SCCS1
InChIInChI=1S/C28H48O2S2/c1-4-5-6-7-8-9-10-14-19-27(30-23-25-16-12-11-13-17-25)26(29)18-15-20-28(24(2)3)31-21-22-32-28/h11-13,16-17,24,26-27,29H,4-10,14-15,18-23H2,1-3H3/t26-,27-/m0/s1
InChIKeyOGXZPSJAYCAGQG-SVBPBHIXSA-N
XLogP8.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-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

(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
1-phenylmethoxydecan-1-ol
CID 152749890
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
CID 54196752
(4S,5R)-5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxytridecanamide
CID 102479875
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
CID 68639138
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
3-methoxy-2-phenylmethoxy-N-propyloctadecan-1-amine
CID 54119978

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol?
The IUPAC name of (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol (CID 134938128) is (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol.
What is the SMILES notation for (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol?
The canonical SMILES for (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol is CCCCCCCCCC[C@H](OCc1ccccc1)[C@@H](O)CCCC1(C(C)C)SCCS1.
What is the InChIKey of (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol?
The InChIKey is OGXZPSJAYCAGQG-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H48O2S2/c1-4-5-6-7-8-9-10-14-19-27(30-23-25-16-12-11-13-17-25)26(29)18-15-20-28(24(2)3)31-21-22-32-28/h11-13,16-17,24,26-27,29H,4-10,14-15,18-23H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol?
(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol has a molecular weight of 480.82 g/mol, XLogP of 8.47, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol is sourced from PubChem (CID 134938128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).