(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol

C40H78O4SiSn — CID 134834232

IUPAC(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCCCC[Sn](/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)(CCCC)CCCC
InChIInChI=1S/C28H51O4Si.3C4H9.Sn/c1-12-20(4)26(32-33(10,11)27(7,8)9)21(5)13-14-24-17-23(29)18-28(30-24)16-15-22(6)25(31-28)19(2)3;3*1-3-4-2;/h1,12-13,19-20,22-26,29H,14-18H2,2-11H3;3*1,3-4H2,2H3;/b12-1?,21-13+;;;;/t20-,22-,23-,24+,25+,26-,28+;;;;/m0..../s1
InChIKeyMMLASUMFTZRFAI-WZWDAADCSA-N
MW769.86 g/mol
LogP12.00
Rot. Bonds18

About (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol

(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol (PubChem CID 134834232) has the molecular formula C40H78O4SiSn and a molecular weight of 769.86 g/mol. Its IUPAC name is (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
PubChem CID134834232
Molecular FormulaC40H78O4SiSn
Molecular Weight769.86 g/mol
Exact Mass770.47
IUPAC Name(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESCCCC[Sn](/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)(CCCC)CCCC
InChIInChI=1S/C28H51O4Si.3C4H9.Sn/c1-12-20(4)26(32-33(10,11)27(7,8)9)21(5)13-14-24-17-23(29)18-28(30-24)16-15-22(6)25(31-28)19(2)3;3*1-3-4-2;/h1,12-13,19-20,22-26,29H,14-18H2,2-11H3;3*1,3-4H2,2H3;/b12-1?,21-13+;;;;/t20-,22-,23-,24+,25+,26-,28+;;;;/m0..../s1
InChIKeyMMLASUMFTZRFAI-WZWDAADCSA-N
XLogP12.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol with MolForge

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Related Compounds

Northern aglycone
CID 44564522
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749653
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
CID 134836551
tert-butyl-dimethyl-[(E,2S)-6-methyl-1-[(1R,5S,6R)-6-methyl-2,9-dioxabicyclo[3.3.1]nonan-1-yl]hept-3-en-2-yl]oxysilane
CID 134850483
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
tert-butyl-[[(2R,3S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 134940747
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
CID 134974664
(E)-3-methoxy-2,4-dimethyl-6-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)hept-5-en-1-ol
CID 134974811
(2S,3S,4R)-4-[(2S,6R,8S)-2-[(E,2S,3S,4S)-4,6-dimethyl-3-triethylsilyloxyoct-6-en-2-yl]-4-methoxy-3,9-dimethyl-11-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methyl-3-triethylsilyloxypentan-1-ol
CID 138977253
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527
(4R,8R,9S,E)-8-((tert-butyldimethylsilyl)oxy)-9-((4S,6R)-6-((Z)-hex-4-en-1-yl)-2,2-dimethyl-1,3-dioxan-4-yl)-6-methyldec-6-en-4-yl acetate
CID 163319753

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol?
The IUPAC name of (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol (CID 134834232) is (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol is CCCC[Sn](/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C[C@@H]1C[C@H](O)C[C@]2(CC[C@H](C)[C@@H](C(C)C)O2)O1)(CCCC)CCCC.
What is the InChIKey of (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol?
The InChIKey is MMLASUMFTZRFAI-WZWDAADCSA-N. The full InChI is InChI=1S/C28H51O4Si.3C4H9.Sn/c1-12-20(4)26(32-33(10,11)27(7,8)9)21(5)13-14-24-17-23(29)18-28(30-24)16-15-22(6)25(31-28)19(2)3;3*1-3-4-2;/h1,12-13,19-20,22-26,29H,14-18H2,2-11H3;3*1,3-4H2,2H3;/b12-1?,21-13+;;;;/t20-,22-,23-,24+,25+,26-,28+;;;;/m0..../s1.
What are the key properties of (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol?
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol has a molecular weight of 769.86 g/mol, XLogP of 12.00, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 134834232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).