(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol

C17H26O5 — CID 10662734

IUPAC(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
SMILESCOc1ccc([C@@H]2OC[C@H](C)[C@H]([C@H](C)[C@@H](O)CCO)O2)cc1
InChIInChI=1S/C17H26O5/c1-11-10-21-17(13-4-6-14(20-3)7-5-13)22-16(11)12(2)15(19)8-9-18/h4-7,11-12,15-19H,8-10H2,1-3H3/t11-,12+,15-,16+,17+/m0/s1
InChIKeyPVLCAMLZFYAAQJ-NCZBFZFDSA-N
MW310.39 g/mol
LogP2.12
Rot. Bonds6

About (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol

(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol (PubChem CID 10662734) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol.

Molecular Properties

Compound Name(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
PubChem CID10662734
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
SMILESCOc1ccc([C@@H]2OC[C@H](C)[C@H]([C@H](C)[C@@H](O)CCO)O2)cc1
InChIInChI=1S/C17H26O5/c1-11-10-21-17(13-4-6-14(20-3)7-5-13)22-16(11)12(2)15(19)8-9-18/h4-7,11-12,15-19H,8-10H2,1-3H3/t11-,12+,15-,16+,17+/m0/s1
InChIKeyPVLCAMLZFYAAQJ-NCZBFZFDSA-N
XLogP2.12
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 11174734
(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 11054609
(2S)-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 129384933
(2S,4S,5S)-4-[(2S,4R)-3-methoxy-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentan-2-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxane
CID 11733998
(E,4R)-4-[(2R,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-2-en-1-ol
CID 10661314
(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
CID 87897708
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one
CID 102421583
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The IUPAC name of (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol (CID 10662734) is (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol.
What is the SMILES notation for (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The canonical SMILES for (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol is COc1ccc([C@@H]2OC[C@H](C)[C@H]([C@H](C)[C@@H](O)CCO)O2)cc1.
What is the InChIKey of (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The InChIKey is PVLCAMLZFYAAQJ-NCZBFZFDSA-N. The full InChI is InChI=1S/C17H26O5/c1-11-10-21-17(13-4-6-14(20-3)7-5-13)22-16(11)12(2)15(19)8-9-18/h4-7,11-12,15-19H,8-10H2,1-3H3/t11-,12+,15-,16+,17+/m0/s1.
What are the key properties of (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol?
(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol has a molecular weight of 310.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol is sourced from PubChem (CID 10662734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).