(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol

C31H56O3Si — CID 154709049

IUPAC(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C31H56O3Si/c1-14-28-26(7)30(34-35(12,13)31(9,10)11)27(8)29(33-28)16-15-21(2)17-22(3)18-23(4)19-24(5)25(6)20-32/h1,17,21,23-24,26-30,32H,6,15-16,18-20H2,2-5,7-13H3/b22-17+/t21-,23+,24-,26-,27-,28-,29+,30+/m0/s1
InChIKeyDWVJYQJZUARDQJ-SLVXSBDFSA-N
MW504.87 g/mol
LogP8.01
Rot. Bonds12

About (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol

(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol (PubChem CID 154709049) has the molecular formula C31H56O3Si and a molecular weight of 504.87 g/mol. Its IUPAC name is (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol.

Molecular Properties

Compound Name(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
PubChem CID154709049
Molecular FormulaC31H56O3Si
Molecular Weight504.87 g/mol
Exact Mass504.40
IUPAC Name(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C31H56O3Si/c1-14-28-26(7)30(34-35(12,13)31(9,10)11)27(8)29(33-28)16-15-21(2)17-22(3)18-23(4)19-24(5)25(6)20-32/h1,17,21,23-24,26-30,32H,6,15-16,18-20H2,2-5,7-13H3/b22-17+/t21-,23+,24-,26-,27-,28-,29+,30+/m0/s1
InChIKeyDWVJYQJZUARDQJ-SLVXSBDFSA-N
XLogP8.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol with MolForge

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Related Compounds

[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
(3S,5S)-1-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-yl]-4,6-dimethoxy-5-methylphenyl]-3,5,7-trimethyloct-7-en-2-ol
CID 11764198
[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolan-2-yl]methanol
CID 45277017
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
CID 102342235
tert-butyl-[(2R,3R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,2S,5S,6R,7S)-9-iodo-2,6-bis(methoxymethoxy)-5,7-dimethyldec-8-en-3-ynyl]-3,5-dimethyloxan-4-yl]oxy-dimethylsilane
CID 140519459
[(2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 100975997
tert-butyl-[(E,2R)-2,4-dimethylhex-4-enoxy]-dimethylsilane
CID 10060311
(2R,5S,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-4-methyl-6-[(3S,5S)-3,5,7-trimethyloct-7-en-1-ynyl]phenyl]-5-methyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-one
CID 102182075
(Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-2-en-1-ol
CID 122371218
(2R)-1-[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]-3-phenylmethoxypropan-2-ol
CID 11453443
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methanol
CID 157382576
tert-butyl-dimethyl-(6-methylidenedec-1-en-9-yn-3-yloxy)silane
CID 139252745

Frequently Asked Questions

What is the IUPAC name of (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The IUPAC name of (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol (CID 154709049) is (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol.
What is the SMILES notation for (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The canonical SMILES for (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol is C#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
The InChIKey is DWVJYQJZUARDQJ-SLVXSBDFSA-N. The full InChI is InChI=1S/C31H56O3Si/c1-14-28-26(7)30(34-35(12,13)31(9,10)11)27(8)29(33-28)16-15-21(2)17-22(3)18-23(4)19-24(5)25(6)20-32/h1,17,21,23-24,26-30,32H,6,15-16,18-20H2,2-5,7-13H3/b22-17+/t21-,23+,24-,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol?
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol has a molecular weight of 504.87 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol is sourced from PubChem (CID 154709049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).