(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol

C15H24O4 — CID 163035197

IUPAC(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)[C@]2(O)C=CC(C)(C)OO2)O1
InChIInChI=1S/C15H24O4/c1-6-14(5)8-7-12(17-14)11(2)15(16)10-9-13(3,4)18-19-15/h6,9-12,16H,1,7-8H2,2-5H3/t11-,12-,14-,15-/m0/s1
InChIKeyNSCUDPABUZNJRT-JURCDPSOSA-N
MW268.35 g/mol
LogP2.73
Rot. Bonds3

About (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol

(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol (PubChem CID 163035197) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
PubChem CID163035197
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)[C@]2(O)C=CC(C)(C)OO2)O1
InChIInChI=1S/C15H24O4/c1-6-14(5)8-7-12(17-14)11(2)15(16)10-9-13(3,4)18-19-15/h6,9-12,16H,1,7-8H2,2-5H3/t11-,12-,14-,15-/m0/s1
InChIKeyNSCUDPABUZNJRT-JURCDPSOSA-N
XLogP2.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.73
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

(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986
3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
CID 529919
(2S)-2-[(5S)-5-ethenyl-5-methyloxolan-2-yl]propanal
CID 90477447
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
2-(5-ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-4,4-dimethylhex-5-en-3-one
CID 102441802
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(E,2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one
CID 163189246
(4Z)-2-(5-ethenyl-5-methyloxolan-2-yl)-5-hydroxy-6-methylhepta-4,6-dien-3-one
CID 91727820
(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028
2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
CID 78410102
1-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
CID 20975834

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol?
The IUPAC name of (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol (CID 163035197) is (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol.
What is the SMILES notation for (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol?
The canonical SMILES for (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol is C=C[C@@]1(C)CC[C@@H]([C@H](C)[C@]2(O)C=CC(C)(C)OO2)O1.
What is the InChIKey of (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol?
The InChIKey is NSCUDPABUZNJRT-JURCDPSOSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-14(5)8-7-12(17-14)11(2)15(16)10-9-13(3,4)18-19-15/h6,9-12,16H,1,7-8H2,2-5H3/t11-,12-,14-,15-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol?
(3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol has a molecular weight of 268.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-1,2-dioxin-3-ol is sourced from PubChem (CID 163035197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).