(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol

C38H70O5Sn — CID 10865467

IUPAC(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
SMILESCCCC[C@]1([C@@H](O)/C=C/[Sn](CCCC)(CCCC)CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1
InChIInChI=1S/C26H43O5.3C4H9.Sn/c1-6-8-14-25(24(29)7-2)16-17-26(31-25)15-13-20(4)23(30-26)12-10-19(3)9-11-22(28)21(5)18-27;3*1-3-4-2;/h2,7,9-11,20-24,27-29H,6,8,12-18H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+,19-10+;;;;/t20-,21-,22-,23+,24-,25+,26-;;;;/m0..../s1
InChIKeyNBLPZGQMKBYKGX-SVUNIXGNSA-N
MW725.68 g/mol
LogP9.42
Rot. Bonds21

About (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol

(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol (PubChem CID 10865467) has the molecular formula C38H70O5Sn and a molecular weight of 725.68 g/mol. Its IUPAC name is (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
PubChem CID10865467
Molecular FormulaC38H70O5Sn
Molecular Weight725.68 g/mol
Exact Mass726.42
IUPAC Name(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
SMILESCCCC[C@]1([C@@H](O)/C=C/[Sn](CCCC)(CCCC)CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1
InChIInChI=1S/C26H43O5.3C4H9.Sn/c1-6-8-14-25(24(29)7-2)16-17-26(31-25)15-13-20(4)23(30-26)12-10-19(3)9-11-22(28)21(5)18-27;3*1-3-4-2;/h2,7,9-11,20-24,27-29H,6,8,12-18H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+,19-10+;;;;/t20-,21-,22-,23+,24-,25+,26-;;;;/m0..../s1
InChIKeyNBLPZGQMKBYKGX-SVUNIXGNSA-N
XLogP9.42
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The IUPAC name of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol (CID 10865467) is (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol.
What is the SMILES notation for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The canonical SMILES for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol is CCCC[C@]1([C@@H](O)/C=C/[Sn](CCCC)(CCCC)CCCC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)CO)O2)O1.
What is the InChIKey of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
The InChIKey is NBLPZGQMKBYKGX-SVUNIXGNSA-N. The full InChI is InChI=1S/C26H43O5.3C4H9.Sn/c1-6-8-14-25(24(29)7-2)16-17-26(31-25)15-13-20(4)23(30-26)12-10-19(3)9-11-22(28)21(5)18-27;3*1-3-4-2;/h2,7,9-11,20-24,27-29H,6,8,12-18H2,1,3-5H3;3*1,3-4H2,2H3;/b7-2?,11-9+,19-10+;;;;/t20-,21-,22-,23+,24-,25+,26-;;;;/m0..../s1.
What are the key properties of (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol?
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol has a molecular weight of 725.68 g/mol, XLogP of 9.42, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-hydroxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol is sourced from PubChem (CID 10865467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).