(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol

C21H32O3 — CID 134833558

IUPAC(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](C)COCc2ccccc2)O1
InChIInChI=1S/C21H32O3/c1-3-8-19(22)14-21-12-7-11-20(24-21)13-17(2)15-23-16-18-9-5-4-6-10-18/h3-6,9-10,17,19-22H,1,7-8,11-16H2,2H3/t17-,19-,20-,21+/m0/s1
InChIKeyQBKCQFNUUNTCHQ-ZIBCJSCZSA-N
MW332.48 g/mol
LogP4.49
Rot. Bonds10

About (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol

(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol (PubChem CID 134833558) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
PubChem CID134833558
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
SMILESC=CC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](C)COCc2ccccc2)O1
InChIInChI=1S/C21H32O3/c1-3-8-19(22)14-21-12-7-11-20(24-21)13-17(2)15-23-16-18-9-5-4-6-10-18/h3-6,9-10,17,19-22H,1,7-8,11-16H2,2H3/t17-,19-,20-,21+/m0/s1
InChIKeyQBKCQFNUUNTCHQ-ZIBCJSCZSA-N
XLogP4.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11335159
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(2S,6S)-6-ethoxy-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-3,6-dihydro-2H-pyran
CID 101171403
(4S,6R,7R)-7-[(2S,5R)-5-methyloxolan-2-yl]-6-phenylmethoxyoct-1-en-4-ol
CID 12003745
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
tert-butyl-[(2S)-1-[(2S,6R)-6-[(2S,4S)-2,4-dimethylhept-6-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane;(3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-methylbutanal;ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 90961113
(2R)-1-(dicyclohexylamino)-3-phenylmethoxypropan-2-ol
CID 798688
2-[(2R)-2-methyl-3-phenylmethoxypropyl]-1,3-dithiane
CID 10517049
(6S)-2-ethyl-6-(phenylmethoxymethyl)oxane
CID 139257658
(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
CID 14788306
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol (CID 134833558) is (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol is C=CC[C@H](O)C[C@H]1CCC[C@@H](C[C@H](C)COCc2ccccc2)O1.
What is the InChIKey of (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol?
The InChIKey is QBKCQFNUUNTCHQ-ZIBCJSCZSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-8-19(22)14-21-12-7-11-20(24-21)13-17(2)15-23-16-18-9-5-4-6-10-18/h3-6,9-10,17,19-22H,1,7-8,11-16H2,2H3/t17-,19-,20-,21+/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol?
(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol has a molecular weight of 332.48 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol is sourced from PubChem (CID 134833558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).