(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol

C49H84O10Si — CID 102512005

IUPAC(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
SMILESC=CC[C@@H](C[C@H]1C[C@@H](C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H84O10Si/c1-17-18-38(59-60(15,16)46(5,6)7)26-41-30-42(56-48(10,11)55-41)27-39(52-32-35-20-23-36(51-14)24-21-35)28-43-31-44(58-49(12,13)57-43)29-40-25-37(53-47(8,9)54-40)22-19-34(4)45(50)33(2)3/h17,19-24,33-34,37-45,50H,1,18,25-32H2,2-16H3/b22-19+/t34-,37-,38-,39-,40-,41-,42+,43-,44+,45-/m0/s1
InChIKeyARRJNPXIDRLYFS-FQBTWVRTSA-N
MW861.29 g/mol
LogP11.05
Rot. Bonds20

About (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol

(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol (PubChem CID 102512005) has the molecular formula C49H84O10Si and a molecular weight of 861.29 g/mol. Its IUPAC name is (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol.

Molecular Properties

Compound Name(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
PubChem CID102512005
Molecular FormulaC49H84O10Si
Molecular Weight861.29 g/mol
Exact Mass860.58
IUPAC Name(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
SMILESC=CC[C@@H](C[C@H]1C[C@@H](C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H84O10Si/c1-17-18-38(59-60(15,16)46(5,6)7)26-41-30-42(56-48(10,11)55-41)27-39(52-32-35-20-23-36(51-14)24-21-35)28-43-31-44(58-49(12,13)57-43)29-40-25-37(53-47(8,9)54-40)22-19-34(4)45(50)33(2)3/h17,19-24,33-34,37-45,50H,1,18,25-32H2,2-16H3/b22-19+/t34-,37-,38-,39-,40-,41-,42+,43-,44+,45-/m0/s1
InChIKeyARRJNPXIDRLYFS-FQBTWVRTSA-N
XLogP11.05
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.29
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The IUPAC name of (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol (CID 102512005) is (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol.
What is the SMILES notation for (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The canonical SMILES for (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol is C=CC[C@@H](C[C@H]1C[C@@H](C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OCc2ccc(OC)cc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The InChIKey is ARRJNPXIDRLYFS-FQBTWVRTSA-N. The full InChI is InChI=1S/C49H84O10Si/c1-17-18-38(59-60(15,16)46(5,6)7)26-41-30-42(56-48(10,11)55-41)27-39(52-32-35-20-23-36(51-14)24-21-35)28-43-31-44(58-49(12,13)57-43)29-40-25-37(53-47(8,9)54-40)22-19-34(4)45(50)33(2)3/h17,19-24,33-34,37-45,50H,1,18,25-32H2,2-16H3/b22-19+/t34-,37-,38-,39-,40-,41-,42+,43-,44+,45-/m0/s1.
What are the key properties of (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol?
(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol has a molecular weight of 861.29 g/mol, XLogP of 11.05, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol is sourced from PubChem (CID 102512005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).