(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol

C21H30O3 — CID 10914512

IUPAC(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
SMILESCC#C[C@@](C)(O)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C21H30O3/c1-5-13-21(4,22)20-16(2)11-12-19(24-20)17(3)14-23-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,22H,11-12,14-15H2,1-4H3/t16-,17+,19-,20-,21+/m0/s1
InChIKeyJOTSJADKRUODHG-YZUZWNONSA-N
MW330.47 g/mol
LogP3.80
Rot. Bonds6

About (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol

(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol (PubChem CID 10914512) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
PubChem CID10914512
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
SMILESCC#C[C@@](C)(O)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C21H30O3/c1-5-13-21(4,22)20-16(2)11-12-19(24-20)17(3)14-23-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,22H,11-12,14-15H2,1-4H3/t16-,17+,19-,20-,21+/m0/s1
InChIKeyJOTSJADKRUODHG-YZUZWNONSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
CID 54752529
(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane
CID 11089163
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(4R,6S)-2,2-dimethyl-4-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 56651452

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol?
The IUPAC name of (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol (CID 10914512) is (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol.
What is the SMILES notation for (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol?
The canonical SMILES for (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol is CC#C[C@@](C)(O)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C.
What is the InChIKey of (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol?
The InChIKey is JOTSJADKRUODHG-YZUZWNONSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-13-21(4,22)20-16(2)11-12-19(24-20)17(3)14-23-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,22H,11-12,14-15H2,1-4H3/t16-,17+,19-,20-,21+/m0/s1.
What are the key properties of (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol?
(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol has a molecular weight of 330.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol is sourced from PubChem (CID 10914512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).