(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol

C19H32O4 — CID 102077009

IUPAC(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@H](C)CCCCOCc1ccccc1)[C@@H](O)CCO
InChIInChI=1S/C19H32O4/c1-15(19(22)16(2)18(21)11-12-20)8-6-7-13-23-14-17-9-4-3-5-10-17/h3-5,9-10,15-16,18-22H,6-8,11-14H2,1-2H3/t15-,16+,18+,19+/m1/s1
InChIKeyJQOSOMPZTCSXHR-NEPXVJNWSA-N
MW324.46 g/mol
LogP2.75
Rot. Bonds12

About (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol

(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol (PubChem CID 102077009) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
PubChem CID102077009
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@H](C)CCCCOCc1ccccc1)[C@@H](O)CCO
InChIInChI=1S/C19H32O4/c1-15(19(22)16(2)18(21)11-12-20)8-6-7-13-23-14-17-9-4-3-5-10-17/h3-5,9-10,15-16,18-22H,6-8,11-14H2,1-2H3/t15-,16+,18+,19+/m1/s1
InChIKeyJQOSOMPZTCSXHR-NEPXVJNWSA-N
XLogP2.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol with MolForge

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Related Compounds

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CID 50901799
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1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one
CID 142001538
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol?
The IUPAC name of (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol (CID 102077009) is (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol.
What is the SMILES notation for (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol?
The canonical SMILES for (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol is C[C@H]([C@@H](O)[C@H](C)CCCCOCc1ccccc1)[C@@H](O)CCO.
What is the InChIKey of (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol?
The InChIKey is JQOSOMPZTCSXHR-NEPXVJNWSA-N. The full InChI is InChI=1S/C19H32O4/c1-15(19(22)16(2)18(21)11-12-20)8-6-7-13-23-14-17-9-4-3-5-10-17/h3-5,9-10,15-16,18-22H,6-8,11-14H2,1-2H3/t15-,16+,18+,19+/m1/s1.
What are the key properties of (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol?
(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol has a molecular weight of 324.46 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol is sourced from PubChem (CID 102077009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).