(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol

C17H28O5 — CID 102427474

IUPAC(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol
SMILESCOc1c(C)c(C)c(OC)c(CC[C@](C)(O)[C@@H](O)CO)c1C
InChIInChI=1S/C17H28O5/c1-10-11(2)16(22-6)13(12(3)15(10)21-5)7-8-17(4,20)14(19)9-18/h14,18-20H,7-9H2,1-6H3/t14-,17-/m0/s1
InChIKeyXRIDNNIEROQNHQ-YOEHRIQHSA-N
MW312.41 g/mol
LogP1.67
Rot. Bonds7

About (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol

(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol (PubChem CID 102427474) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol
PubChem CID102427474
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol
SMILESCOc1c(C)c(C)c(OC)c(CC[C@](C)(O)[C@@H](O)CO)c1C
InChIInChI=1S/C17H28O5/c1-10-11(2)16(22-6)13(12(3)15(10)21-5)7-8-17(4,20)14(19)9-18/h14,18-20H,7-9H2,1-6H3/t14-,17-/m0/s1
InChIKeyXRIDNNIEROQNHQ-YOEHRIQHSA-N
XLogP1.67
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol?
The IUPAC name of (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol (CID 102427474) is (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol.
What is the SMILES notation for (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol?
The canonical SMILES for (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol is COc1c(C)c(C)c(OC)c(CC[C@](C)(O)[C@@H](O)CO)c1C.
What is the InChIKey of (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol?
The InChIKey is XRIDNNIEROQNHQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28O5/c1-10-11(2)16(22-6)13(12(3)15(10)21-5)7-8-17(4,20)14(19)9-18/h14,18-20H,7-9H2,1-6H3/t14-,17-/m0/s1.
What are the key properties of (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol?
(2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol has a molecular weight of 312.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methylpentane-1,2,3-triol is sourced from PubChem (CID 102427474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).