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

C16H27LiO4 — CID 10637236

IUPAClithium (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=[C-]OC)(OC)[C@H](C)C[C@@H]1C.[Li+]
InChIInChI=1S/C16H27O4.Li/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4;/h8,12-15,17H,6,10-11H2,1-5H3;/q-1;+1/t12-,13+,14-,15-,16?;/m0./s1
InChIKeyCCNHIPXONFPOFJ-HJVDHVSNSA-N
MW290.33 g/mol
LogP-0.47
Rot. Bonds6

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

lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol (PubChem CID 10637236) has the molecular formula C16H27LiO4 and a molecular weight of 290.33 g/mol. Its IUPAC name is lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol.

Molecular Properties

Compound Namelithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
PubChem CID10637236
Molecular FormulaC16H27LiO4
Molecular Weight290.33 g/mol
Exact Mass290.21
IUPAC Namelithium (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=[C-]OC)(OC)[C@H](C)C[C@@H]1C.[Li+]
InChIInChI=1S/C16H27O4.Li/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4;/h8,12-15,17H,6,10-11H2,1-5H3;/q-1;+1/t12-,13+,14-,15-,16?;/m0./s1
InChIKeyCCNHIPXONFPOFJ-HJVDHVSNSA-N
XLogP-0.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
CID 10517199
(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
(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
(2R,3S)-3-methyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 11369254
(4S,6S)-6-methoxy-7-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]hept-1-en-4-ol
CID 24813159
(4S,6S,8S)-8-methoxy-9-[(2R,3S,6S)-6-[2-(methoxymethoxy)ethyl]-3-methyloxan-2-yl]non-1-ene-4,6-diol
CID 24813161
(2S,3S,4R,5S,6R,8R,9S)-9-ethyl-2-[(2S)-1-hydroxypropan-2-yl]-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-4-ol
CID 44222239

Frequently Asked Questions

What is the IUPAC name of lithium (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 lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol (CID 10637236) is lithium (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 lithium (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 lithium (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=[C-]OC)(OC)[C@H](C)C[C@@H]1C.[Li+].
What is the InChIKey of lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
The InChIKey is CCNHIPXONFPOFJ-HJVDHVSNSA-N. The full InChI is InChI=1S/C16H27O4.Li/c1-6-14(11-17)15-12(2)10-13(3)16(19-5,20-15)8-7-9-18-4;/h8,12-15,17H,6,10-11H2,1-5H3;/q-1;+1/t12-,13+,14-,15-,16?;/m0./s1.
What are the key properties of lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol?
lithium (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 290.33 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (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 10637236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).