(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol

C16H22O4 — CID 102482255

IUPAC(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
SMILESC#CC[C@@H](OCOC)[C@H](OCc1ccccc1)C(C)O
InChIInChI=1S/C16H22O4/c1-4-8-15(20-12-18-3)16(13(2)17)19-11-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-17H,8,11-12H2,2-3H3/t13?,15-,16-/m1/s1
InChIKeyYDVCHAFBTNZXGC-GNHXQJIDSA-N
MW278.35 g/mol
LogP1.97
Rot. Bonds9

About (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol

(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol (PubChem CID 102482255) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol.

Molecular Properties

Compound Name(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
PubChem CID102482255
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
SMILESC#CC[C@@H](OCOC)[C@H](OCc1ccccc1)C(C)O
InChIInChI=1S/C16H22O4/c1-4-8-15(20-12-18-3)16(13(2)17)19-11-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-17H,8,11-12H2,2-3H3/t13?,15-,16-/m1/s1
InChIKeyYDVCHAFBTNZXGC-GNHXQJIDSA-N
XLogP1.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
3-(methoxymethoxy)hex-5-ynylbenzene
CID 139249095
(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
CID 71605266
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol?
The IUPAC name of (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol (CID 102482255) is (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol.
What is the SMILES notation for (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol?
The canonical SMILES for (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol is C#CC[C@@H](OCOC)[C@H](OCc1ccccc1)C(C)O.
What is the InChIKey of (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol?
The InChIKey is YDVCHAFBTNZXGC-GNHXQJIDSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-8-15(20-12-18-3)16(13(2)17)19-11-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-17H,8,11-12H2,2-3H3/t13?,15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol?
(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol has a molecular weight of 278.35 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol is sourced from PubChem (CID 102482255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).