(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol

C17H24O2 — CID 71605266

IUPAC(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
SMILESC#C[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](O)CC
InChIInChI=1S/C17H24O2/c1-5-13(3)17(14(4)16(18)6-2)19-12-15-10-8-7-9-11-15/h1,7-11,13-14,16-18H,6,12H2,2-4H3/t13-,14-,16+,17+/m0/s1
InChIKeyLRIGQOHWKLIULD-XJNFMUPTSA-N
MW260.38 g/mol
LogP3.25
Rot. Bonds7

About (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol

(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol (PubChem CID 71605266) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol.

Molecular Properties

Compound Name(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
PubChem CID71605266
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
SMILESC#C[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](O)CC
InChIInChI=1S/C17H24O2/c1-5-13(3)17(14(4)16(18)6-2)19-12-15-10-8-7-9-11-15/h1,7-11,13-14,16-18H,6,12H2,2-4H3/t13-,14-,16+,17+/m0/s1
InChIKeyLRIGQOHWKLIULD-XJNFMUPTSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol with MolForge

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Related Compounds

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(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
CID 102482255
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443
(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
CID 130942712
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
CID 132554864
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol?
The IUPAC name of (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol (CID 71605266) is (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol.
What is the SMILES notation for (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol?
The canonical SMILES for (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol is C#C[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@H](O)CC.
What is the InChIKey of (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol?
The InChIKey is LRIGQOHWKLIULD-XJNFMUPTSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-13(3)17(14(4)16(18)6-2)19-12-15-10-8-7-9-11-15/h1,7-11,13-14,16-18H,6,12H2,2-4H3/t13-,14-,16+,17+/m0/s1.
What are the key properties of (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol?
(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol has a molecular weight of 260.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol is sourced from PubChem (CID 71605266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).