[(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate — IUPAC name, SMILES, InChIKey & properties

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

About [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate

[(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate (PubChem CID 158642157) has the molecular formula C70H126O12Si4 and a molecular weight of 1272.11 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate.

Molecular Properties

Compound Name	[(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
PubChem CID	158642157
Molecular Formula	C70H126O12Si4
Molecular Weight	1272.11 g/mol
Exact Mass	1270.83
IUPAC Name	[(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
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(C[C@@H]4OC5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OC(=O)C=C)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]1O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C70H126O12Si4/c1-29-32-34-55-64(80-84(23,24)68(12,13)14)66(82-86(27,28)70(18,19)20)65(81-85(25,26)69(15,16)17)63(77-55)56(79-83(21,22)67(9,10)11)39-36-50(71)35-37-51-42-46(5)54(73-51)40-38-52-41-45(4)48(7)57(74-52)44-59-62(78-60(72)31-3)49(8)61-58(75-59)43-47(6)53(76-61)33-30-2/h29,31,36,39,45,47,49,51-59,61-66H,1,3,5,7,30,32-35,37-38,40-44H2,2,4,6,8-28H3/b39-36+/t45-,47-,49+,51+,52+,53-,54?,55+,56+,57?,58?,59+,61+,62-,63+,64+,65-,66+/m1/s1
InChIKey	GURYVIGQXRVQGI-BRGGQSQFSA-N
XLogP	17.52
TPSA	126.44 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	26
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.11
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The IUPAC name of [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate (CID 158642157) is [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate 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(C[C@@H]4OC5C[C@@H](C)[C@@H](CCC)O[C@H]5[C@H](C)[C@H]4OC(=O)C=C)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]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

The InChIKey is GURYVIGQXRVQGI-BRGGQSQFSA-N. The full InChI is InChI=1S/C70H126O12Si4/c1-29-32-34-55-64(80-84(23,24)68(12,13)14)66(82-86(27,28)70(18,19)20)65(81-85(25,26)69(15,16)17)63(77-55)56(79-83(21,22)67(9,10)11)39-36-50(71)35-37-51-42-46(5)54(73-51)40-38-52-41-45(4)48(7)57(74-52)44-59-62(78-60(72)31-3)49(8)61-58(75-59)43-47(6)53(76-61)33-30-2/h29,31,36,39,45,47,49,51-59,61-66H,1,3,5,7,30,32-35,37-38,40-44H2,2,4,6,8-28H3/b39-36+/t45-,47-,49+,51+,52+,53-,54?,55+,56+,57?,58?,59+,61+,62-,63+,64+,65-,66+/m1/s1.

What are the key properties of [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate?

Where does this data come from?

All data for [(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate is sourced from PubChem (CID 158642157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).