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

C23H36O3 — CID 101089779

IUPAC(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@@H](C)[C@@H]1OC(C)(C)O[C@H](C(C)(C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O3/c1-8-12-17(2)20-18(3)21(26-23(6,7)25-20)22(4,5)16-24-15-19-13-10-9-11-14-19/h8-11,13-14,17-18,20-21H,1,12,15-16H2,2-7H3/t17-,18+,20+,21+/m1/s1
InChIKeyVADFVIPFPIVRMP-ZFMNYDKASA-N
MW360.54 g/mol
LogP5.60
Rot. Bonds8

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

(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane (PubChem CID 101089779) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
PubChem CID101089779
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@@H](C)[C@@H]1OC(C)(C)O[C@H](C(C)(C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H36O3/c1-8-12-17(2)20-18(3)21(26-23(6,7)25-20)22(4,5)16-24-15-19-13-10-9-11-14-19/h8-11,13-14,17-18,20-21H,1,12,15-16H2,2-7H3/t17-,18+,20+,21+/m1/s1
InChIKeyVADFVIPFPIVRMP-ZFMNYDKASA-N
XLogP5.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.60
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,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(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
(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
CID 53362755
(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
CID 101258879
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 101484701
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
CID 102077008
(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 46934599
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol
CID 143049599

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The IUPAC name of (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) is (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane is C=CC[C@@H](C)[C@@H]1OC(C)(C)O[C@H](C(C)(C)COCc2ccccc2)[C@H]1C.
What is the InChIKey of (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
The InChIKey is VADFVIPFPIVRMP-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H36O3/c1-8-12-17(2)20-18(3)21(26-23(6,7)25-20)22(4,5)16-24-15-19-13-10-9-11-14-19/h8-11,13-14,17-18,20-21H,1,12,15-16H2,2-7H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane?
(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane has a molecular weight of 360.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 101089779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).