(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol

C19H32O5 — CID 11667279

IUPAC(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
SMILESCOc1ccc(CO[C@H]([C@H](C)CO)[C@H](C)CCC(OC)OC)cc1
InChIInChI=1S/C19H32O5/c1-14(6-11-18(22-4)23-5)19(15(2)12-20)24-13-16-7-9-17(21-3)10-8-16/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15-,19+/m1/s1
InChIKeyXGCHTHWRUOVURT-CLCXKQKWSA-N
MW340.46 g/mol
LogP3.24
Rot. Bonds12

About (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol

(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol (PubChem CID 11667279) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol.

Molecular Properties

Compound Name(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
PubChem CID11667279
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
SMILESCOc1ccc(CO[C@H]([C@H](C)CO)[C@H](C)CCC(OC)OC)cc1
InChIInChI=1S/C19H32O5/c1-14(6-11-18(22-4)23-5)19(15(2)12-20)24-13-16-7-9-17(21-3)10-8-16/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15-,19+/m1/s1
InChIKeyXGCHTHWRUOVURT-CLCXKQKWSA-N
XLogP3.24
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The IUPAC name of (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol (CID 11667279) is (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol.
What is the SMILES notation for (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The canonical SMILES for (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol is COc1ccc(CO[C@H]([C@H](C)CO)[C@H](C)CCC(OC)OC)cc1.
What is the InChIKey of (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The InChIKey is XGCHTHWRUOVURT-CLCXKQKWSA-N. The full InChI is InChI=1S/C19H32O5/c1-14(6-11-18(22-4)23-5)19(15(2)12-20)24-13-16-7-9-17(21-3)10-8-16/h7-10,14-15,18-20H,6,11-13H2,1-5H3/t14-,15-,19+/m1/s1.
What are the key properties of (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol has a molecular weight of 340.46 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol is sourced from PubChem (CID 11667279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).