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

C17H30O5 — CID 72695955

IUPAC[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C17H30O5/c1-12(9-11-21-13(2)18)6-7-14(19)17(5)10-8-15(22-17)16(3,4)20/h9,14-15,19-20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17+/m1/s1
InChIKeyYZHHWHGRFRTVDU-NDJZRYDRSA-N
MW314.42 g/mol
LogP2.35
Rot. Bonds7

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

[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate (PubChem CID 72695955) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
PubChem CID72695955
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C17H30O5/c1-12(9-11-21-13(2)18)6-7-14(19)17(5)10-8-15(22-17)16(3,4)20/h9,14-15,19-20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17+/m1/s1
InChIKeyYZHHWHGRFRTVDU-NDJZRYDRSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
(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
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 101189632
[(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
[(1S,4R)-4-acetyloxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
CID 163039864
(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one
CID 16720974
[(2Z,6R,7R,8E)-6-hydroxy-9-iodo-3,7-dimethylnona-2,8-dienyl] acetate
CID 23242989

Frequently Asked Questions

What is the IUPAC name of [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate?
The IUPAC name of [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate (CID 72695955) is [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate.
What is the SMILES notation for [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate?
The canonical SMILES for [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate?
The InChIKey is YZHHWHGRFRTVDU-NDJZRYDRSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(9-11-21-13(2)18)6-7-14(19)17(5)10-8-15(22-17)16(3,4)20/h9,14-15,19-20H,6-8,10-11H2,1-5H3/b12-9+/t14-,15-,17+/m1/s1.
What are the key properties of [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate?
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate 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 [(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate is sourced from PubChem (CID 72695955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).