(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol

C16H28O4 — CID 10517199

IUPAC(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
SMILESCC[C@@H](CO)[C@H]1OC(C=C=COC)(OC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H28O4/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4/h8-9,12-15,17H,6,10-11H2,1-5H3/t7?,12-,13+,14-,15-,16?/m0/s1
InChIKeyUPNSHFPWSSCGRX-BUDDBARRSA-N
MW284.40 g/mol
LogP2.72
Rot. Bonds6

About (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol

(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol (PubChem CID 10517199) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
PubChem CID10517199
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
SMILESCC[C@@H](CO)[C@H]1OC(C=C=COC)(OC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H28O4/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4/h8-9,12-15,17H,6,10-11H2,1-5H3/t7?,12-,13+,14-,15-,16?/m0/s1
InChIKeyUPNSHFPWSSCGRX-BUDDBARRSA-N
XLogP2.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
CID 10637236
(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
CID 11210991
(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 134844232
(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol
CID 134937398
(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
CID 134974363
(E)-3-methoxy-6-(6-methoxy-3,6-dimethyloxan-2-yl)-2,4-dimethylhept-5-en-1-ol
CID 134974810
(2R,3S,8S,10S)-8-ethenyl-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 135046091
(3R,4R,5R,6R,9S)-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-ene-1,3-diol
CID 10614480
(2R,3R,4R,7S)-7-methoxy-3-(methoxymethoxy)-2,4-dimethylnon-8-en-1-ol
CID 10848940
(2R,3S,4S,6S,8R,10S)-3-methyl-2-propan-2-yl-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecane-4,10-diol
CID 10934978
(2S,3R,4S,6R)-2-methoxy-2,3-dimethyl-6-[(E)-3-tributylstannylprop-2-enyl]oxan-4-ol
CID 10951053
(2S,3R,4S,5R,6R)-2-methoxy-2,3,5-trimethyl-6-[(E)-3-tributylstannylprop-2-enyl]oxan-4-ol
CID 11092355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
The IUPAC name of (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol (CID 10517199) is (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
The canonical SMILES for (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol is CC[C@@H](CO)[C@H]1OC(C=C=COC)(OC)[C@H](C)C[C@@H]1C.
What is the InChIKey of (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
The InChIKey is UPNSHFPWSSCGRX-BUDDBARRSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4/h8-9,12-15,17H,6,10-11H2,1-5H3/t7?,12-,13+,14-,15-,16?/m0/s1.
What are the key properties of (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol has a molecular weight of 284.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol is sourced from PubChem (CID 10517199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).