(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane

C20H30O3 — CID 134937910

IUPAC(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
SMILESC=CCC(C)[C@@H]1OCO[C@H]([C@H](C)COCc2ccccc2)[C@@H]1C
InChIInChI=1S/C20H30O3/c1-5-9-15(2)19-17(4)20(23-14-22-19)16(3)12-21-13-18-10-7-6-8-11-18/h5-8,10-11,15-17,19-20H,1,9,12-14H2,2-4H3/t15?,16-,17-,19+,20-/m1/s1
InChIKeyKCAYVCYLPHSHPT-CEWLUGNJSA-N
MW318.46 g/mol
LogP4.43
Rot. Bonds8

About (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane

(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane (PubChem CID 134937910) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
PubChem CID134937910
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
SMILESC=CCC(C)[C@@H]1OCO[C@H]([C@H](C)COCc2ccccc2)[C@@H]1C
InChIInChI=1S/C20H30O3/c1-5-9-15(2)19-17(4)20(23-14-22-19)16(3)12-21-13-18-10-7-6-8-11-18/h5-8,10-11,15-17,19-20H,1,9,12-14H2,2-4H3/t15?,16-,17-,19+,20-/m1/s1
InChIKeyKCAYVCYLPHSHPT-CEWLUGNJSA-N
XLogP4.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
CID 101089779
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
CID 134833558
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
(2R,4S)-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]pentan-2-ol
CID 11811094
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
[(2R)-2-(iodomethyl)pent-4-enoxy]methylbenzene
CID 42611473
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane?
The IUPAC name of (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane (CID 134937910) is (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane is C=CCC(C)[C@@H]1OCO[C@H]([C@H](C)COCc2ccccc2)[C@@H]1C.
What is the InChIKey of (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane?
The InChIKey is KCAYVCYLPHSHPT-CEWLUGNJSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-9-15(2)19-17(4)20(23-14-22-19)16(3)12-21-13-18-10-7-6-8-11-18/h5-8,10-11,15-17,19-20H,1,9,12-14H2,2-4H3/t15?,16-,17-,19+,20-/m1/s1.
What are the key properties of (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane?
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane has a molecular weight of 318.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane is sourced from PubChem (CID 134937910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).