(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol

C26H44O2Sn — CID 44556658

IUPAC(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@]12CO[C@@H]3[C@H]4C5[C@H](O)[C@H]([C@H]6[C@@H]1[C@@H]4C[C@@H]56)[C@@H]32
InChIInChI=1S/C14H17O2.3C4H9.Sn/c1-14-3-16-13-8-5-2-4-6(10(5)14)9(11(13)14)12(15)7(4)8;3*1-3-4-2;/h4-13,15H,1-3H2;3*1,3-4H2,2H3;/t4-,5-,6+,7?,8-,9-,10+,11+,12+,13-,14-;;;;/m1..../s1
InChIKeyDHFDPDJAIJNDNX-QMKQYKBISA-N
MW507.35 g/mol
LogP5.97
Rot. Bonds11

About (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol

(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol (PubChem CID 44556658) has the molecular formula C26H44O2Sn and a molecular weight of 507.35 g/mol. Its IUPAC name is (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol.

Molecular Properties

Compound Name(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol
PubChem CID44556658
Molecular FormulaC26H44O2Sn
Molecular Weight507.35 g/mol
Exact Mass508.24
IUPAC Name(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@]12CO[C@@H]3[C@H]4C5[C@H](O)[C@H]([C@H]6[C@@H]1[C@@H]4C[C@@H]56)[C@@H]32
InChIInChI=1S/C14H17O2.3C4H9.Sn/c1-14-3-16-13-8-5-2-4-6(10(5)14)9(11(13)14)12(15)7(4)8;3*1-3-4-2;/h4-13,15H,1-3H2;3*1,3-4H2,2H3;/t4-,5-,6+,7?,8-,9-,10+,11+,12+,13-,14-;;;;/m1..../s1
InChIKeyDHFDPDJAIJNDNX-QMKQYKBISA-N
XLogP5.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol with MolForge

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Related Compounds

5-tributylstannylbicyclo[2.1.1]hexan-2-ol
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CID 160899301
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CID 6565918
tetrabutylstannane;hydrate
CID 87560971
(2S,3R,5R,6S)-tricyclo[2.2.1.02,6]heptane-3,5-diol
CID 124541002
tributyl-[(4-methoxy-1,2-dimethylcyclopentyl)methyl]stannane
CID 10788799
tributyl-[(5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]stannane
CID 15832543
(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 11107147
tributyl-[(E)-3-[3-(1,3-dioxan-2-yl)propoxy]prop-2-enyl]stannane
CID 15634407
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
methyl 2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11166048
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol?
The IUPAC name of (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol (CID 44556658) is (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol.
What is the SMILES notation for (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol?
The canonical SMILES for (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol is CCCC[Sn](CCCC)(CCCC)C[C@@]12CO[C@@H]3[C@H]4C5[C@H](O)[C@H]([C@H]6[C@@H]1[C@@H]4C[C@@H]56)[C@@H]32.
What is the InChIKey of (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol?
The InChIKey is DHFDPDJAIJNDNX-QMKQYKBISA-N. The full InChI is InChI=1S/C14H17O2.3C4H9.Sn/c1-14-3-16-13-8-5-2-4-6(10(5)14)9(11(13)14)12(15)7(4)8;3*1-3-4-2;/h4-13,15H,1-3H2;3*1,3-4H2,2H3;/t4-,5-,6+,7?,8-,9-,10+,11+,12+,13-,14-;;;;/m1..../s1.
What are the key properties of (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol?
(1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol has a molecular weight of 507.35 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S,7S,8R,9R,11S,12R,13R,14S)-6-(tributylstannylmethyl)-4-oxahexacyclo[6.6.0.02,6.03,12.07,11.09,13]tetradecan-14-ol is sourced from PubChem (CID 44556658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).