2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol

C15H26O4 — CID 162886356

IUPAC2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol
SMILESC=C[C@]1(C)CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)OO2)O1
InChIInChI=1S/C15H26O4/c1-6-14(4)9-7-12(17-14)15(5)10-8-11(18-19-15)13(2,3)16/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1
InChIKeyLCMHLSWJALKJHQ-AYRXBEOTSA-N
MW270.37 g/mol
LogP2.75
Rot. Bonds3

About 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol

2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol (PubChem CID 162886356) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol
PubChem CID162886356
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol
SMILESC=C[C@]1(C)CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)OO2)O1
InChIInChI=1S/C15H26O4/c1-6-14(4)9-7-12(17-14)15(5)10-8-11(18-19-15)13(2,3)16/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1
InChIKeyLCMHLSWJALKJHQ-AYRXBEOTSA-N
XLogP2.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Linalool oxide, cis-
CID 6428573
Linalool, oxide
CID 22310
2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, trans-
CID 6432254
2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, (2R,5R)-rel-
CID 6431475
2-Furanmethanol, 5-ethenyltetrahydro-alpha,alpha,5-trimethyl-, cis-
CID 11116492
rel-(3S,6R,7S,10R)-7,10-epoxy-3,7,11-trimethyldodec-1-ene-3,6,11-triol
CID 46886833
(1S,4R)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
CID 53328174
Xylaritriol
CID 139588203
(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
CID 162872902
Phialolagerol
CID 170988930
2-[(5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
CID 11321214
Linalol oxide furanoid B
CID 6429054

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol?
The IUPAC name of 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol (CID 162886356) is 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol is C=C[C@]1(C)CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)OO2)O1.
What is the InChIKey of 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol?
The InChIKey is LCMHLSWJALKJHQ-AYRXBEOTSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-14(4)9-7-12(17-14)15(5)10-8-11(18-19-15)13(2,3)16/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol?
2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol has a molecular weight of 270.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methyldioxan-3-yl]propan-2-ol is sourced from PubChem (CID 162886356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).