(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol

C26H52O2Sn — CID 73293714

IUPAC(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC
InChIInChI=1S/C14H25O2.3C4H9.Sn/c1-6-9(3)14(15)12-8-11(12)10(4)13(7-2)16-5;3*1-3-4-2;/h1,6,9-15H,7-8H2,2-5H3;3*1,3-4H2,2H3;/t9-,10+,11-,12+,13+,14-;;;;/m1..../s1
InChIKeyVLFJPKXWANUHLI-XIAOMUKYSA-N
MW515.41 g/mol
LogP7.63
Rot. Bonds17

About (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol

(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol (PubChem CID 73293714) has the molecular formula C26H52O2Sn and a molecular weight of 515.41 g/mol. Its IUPAC name is (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
PubChem CID73293714
Molecular FormulaC26H52O2Sn
Molecular Weight515.41 g/mol
Exact Mass516.30
IUPAC Name(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCCCC[Sn](/C=C/[C@@H](C)[C@@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC
InChIInChI=1S/C14H25O2.3C4H9.Sn/c1-6-9(3)14(15)12-8-11(12)10(4)13(7-2)16-5;3*1-3-4-2;/h1,6,9-15H,7-8H2,2-5H3;3*1,3-4H2,2H3;/t9-,10+,11-,12+,13+,14-;;;;/m1..../s1
InChIKeyVLFJPKXWANUHLI-XIAOMUKYSA-N
XLogP7.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol with MolForge

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Related Compounds

(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155617026
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617013
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617002
tributyl-[(Z)-4,4-diethoxy-3-methylbut-1-enyl]stannane
CID 14532960
(1R,2S,3E,5E)-6-[(2S,3R,4S,5R,6S)-4-[(4S,5S)-5-[(1S,2R)-2-[(1R,2S,3E,5E)-1-hydroxy-2-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dienyl]cyclopropyl]-4-methoxyhexoxy]-3,5,6-trimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 130424757
tributyl-[(E)-3-ethoxybut-1-enyl]stannane
CID 10340261
(2R,6E,8R,9S,10Z)-8-(methoxymethoxy)-7,9-dimethyl-11-tributylstannylundeca-6,10-dien-2-ol
CID 16754601
methyl (Z)-3-methyl-5-tributylstannylpent-4-enoate
CID 139263828
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol
CID 164983807
[(E)-4-tributylstannylbut-3-en-2-yl] acetate
CID 14112699
tributyl-[(Z)-2-tributylstannylethenyl]stannane
CID 12858946

Frequently Asked Questions

What is the IUPAC name of (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The IUPAC name of (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol (CID 73293714) is (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol.
What is the SMILES notation for (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The canonical SMILES for (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol is CCCC[Sn](/C=C/[C@@H](C)[C@@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC.
What is the InChIKey of (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The InChIKey is VLFJPKXWANUHLI-XIAOMUKYSA-N. The full InChI is InChI=1S/C14H25O2.3C4H9.Sn/c1-6-9(3)14(15)12-8-11(12)10(4)13(7-2)16-5;3*1-3-4-2;/h1,6,9-15H,7-8H2,2-5H3;3*1,3-4H2,2H3;/t9-,10+,11-,12+,13+,14-;;;;/m1..../s1.
What are the key properties of (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol has a molecular weight of 515.41 g/mol, XLogP of 7.63, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol is sourced from PubChem (CID 73293714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).