(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol

C29H44O6 — CID 56669637

IUPAC(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol
SMILESCCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C29H44O6/c1-8-29(9-2,21-10-12-24(19(3)14-21)34-18-27(33)28(5,6)7)22-11-13-25(20(4)15-22)35-26(17-31)23(32)16-30/h10-15,23,26-27,30-33H,8-9,16-18H2,1-7H3/t23-,26-,27-/m0/s1
InChIKeyTZIHYDHQTTVVKQ-YGPDHOBYSA-N
MW488.67 g/mol
LogP4.29
Rot. Bonds12

About (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol

(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol (PubChem CID 56669637) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol
PubChem CID56669637
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol
SMILESCCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C29H44O6/c1-8-29(9-2,21-10-12-24(19(3)14-21)34-18-27(33)28(5,6)7)22-11-13-25(20(4)15-22)35-26(17-31)23(32)16-30/h10-15,23,26-27,30-33H,8-9,16-18H2,1-7H3/t23-,26-,27-/m0/s1
InChIKeyTZIHYDHQTTVVKQ-YGPDHOBYSA-N
XLogP4.29
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol (CID 56669637) is (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol is CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1.
What is the InChIKey of (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol?
The InChIKey is TZIHYDHQTTVVKQ-YGPDHOBYSA-N. The full InChI is InChI=1S/C29H44O6/c1-8-29(9-2,21-10-12-24(19(3)14-21)34-18-27(33)28(5,6)7)22-11-13-25(20(4)15-22)35-26(17-31)23(32)16-30/h10-15,23,26-27,30-33H,8-9,16-18H2,1-7H3/t23-,26-,27-/m0/s1.
What are the key properties of (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol?
(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol has a molecular weight of 488.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol is sourced from PubChem (CID 56669637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).