ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate

C17H30O5 — CID 102319360

IUPACethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C17H30O5/c1-6-21-15(19)11-12(2)7-8-13(18)17(5)10-9-14(22-17)16(3,4)20/h11,13-14,18,20H,6-10H2,1-5H3/b12-11+/t13-,14+,17-/m0/s1
InChIKeyROXXHFOUQCWXCV-SRDVYTNVSA-N
MW314.42 g/mol
LogP2.35
Rot. Bonds7

About ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate

ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate (PubChem CID 102319360) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
PubChem CID102319360
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C17H30O5/c1-6-21-15(19)11-12(2)7-8-13(18)17(5)10-9-14(22-17)16(3,4)20/h11,13-14,18,20H,6-10H2,1-5H3/b12-11+/t13-,14+,17-/m0/s1
InChIKeyROXXHFOUQCWXCV-SRDVYTNVSA-N
XLogP2.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
CID 163141187
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
(3R)-6,8-dihydroxy-5-[(E)-6-hydroxy-6-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 139589679
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24801071
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
(1S)-4-[(1R,3R,6R,8S,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
CID 10077070

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate?
The IUPAC name of ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate (CID 102319360) is ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate is CCOC(=O)/C=C(\C)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate?
The InChIKey is ROXXHFOUQCWXCV-SRDVYTNVSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-21-15(19)11-12(2)7-8-13(18)17(5)10-9-14(22-17)16(3,4)20/h11,13-14,18,20H,6-10H2,1-5H3/b12-11+/t13-,14+,17-/m0/s1.
What are the key properties of ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate?
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate has a molecular weight of 314.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate is sourced from PubChem (CID 102319360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).