(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one — IUPAC name, SMILES, InChIKey & properties

Name: (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one

(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (PubChem CID 158200300) has the molecular formula C62H112O10Si3 and a molecular weight of 1101.83 g/mol. Its IUPAC name is (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.

Molecular Properties

Compound Name	(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
PubChem CID	158200300
Molecular Formula	C62H112O10Si3
Molecular Weight	1101.83 g/mol
Exact Mass	1100.76
IUPAC Name	(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
SMILES	C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5CC(C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4O)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChI	InChI=1S/C62H112O10Si3/c1-24-26-28-50-43(7)57(71-74(20,21)61(12,13)14)59(72-75(22,23)62(15,16)17)58(69-50)51(70-73(18,19)60(9,10)11)33-30-45(63)29-31-46-36-40(4)49(65-46)34-32-47-35-39(3)42(6)52(66-47)38-53-55(64)44(8)56-54(67-53)37-41(5)48(68-56)27-25-2/h24,30,33,39,41,43-44,46-59,64H,1,4,6,25-29,31-32,34-38H2,2-3,5,7-23H3/b33-30+/t39-,41?,43+,44-,46+,47+,48-,49?,50+,51+,52-,53?,54+,55-,56+,57+,58+,59+/m1/s1
InChIKey	FDSVYXPTCBUIHT-KZTYWUDASA-N
XLogP	15.02
TPSA	111.14 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	22
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.83
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?

The IUPAC name of (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one (CID 158200300) is (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one.

What is the SMILES notation for (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?

The canonical SMILES for (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is C=CCC[C@@H]1O[C@@H]([C@H](/C=C/C(=O)CC[C@H]2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)[C@@H](CC4O[C@H]5CC(C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4O)O3)O2)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.

What is the InChIKey of (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?

The InChIKey is FDSVYXPTCBUIHT-KZTYWUDASA-N. The full InChI is InChI=1S/C62H112O10Si3/c1-24-26-28-50-43(7)57(71-74(20,21)61(12,13)14)59(72-75(22,23)62(15,16)17)58(69-50)51(70-73(18,19)60(9,10)11)33-30-45(63)29-31-46-36-40(4)49(65-46)34-32-47-35-39(3)42(6)52(66-47)38-53-55(64)44(8)56-54(67-53)37-41(5)48(68-56)27-25-2/h24,30,33,39,41,43-44,46-59,64H,1,4,6,25-29,31-32,34-38H2,2-3,5,7-23H3/b33-30+/t39-,41?,43+,44-,46+,47+,48-,49?,50+,51+,52-,53?,54+,55-,56+,57+,58+,59+/m1/s1.

What are the key properties of (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one?

Where does this data come from?

All data for (E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one is sourced from PubChem (CID 158200300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).