(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one

C38H72O6Si2 — CID 102522913

IUPAC(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one
SMILESC#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C[C@@H](O)CC(=O)C[C@]1(OC)C[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C38H72O6Si2/c1-17-30(13)37(44-46(27(7)8,28(9)10)29(11)12)31(14)21-22-33(39)23-34(40)24-38(41-16)25-35(32(15)36(42-38)26(5)6)43-45(18-2,19-3)20-4/h1,21,26-30,32-33,35-37,39H,18-20,22-25H2,2-16H3/b31-21+/t30-,32-,33+,35-,36+,37-,38+/m0/s1
InChIKeyJKXBZRMFPRCHPM-GRNDEVHCSA-N
MW681.16 g/mol
LogP9.68
Rot. Bonds20

About (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one

(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one (PubChem CID 102522913) has the molecular formula C38H72O6Si2 and a molecular weight of 681.16 g/mol. Its IUPAC name is (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one.

Molecular Properties

Compound Name(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one
PubChem CID102522913
Molecular FormulaC38H72O6Si2
Molecular Weight681.16 g/mol
Exact Mass680.49
IUPAC Name(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one
SMILESC#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C[C@@H](O)CC(=O)C[C@]1(OC)C[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C38H72O6Si2/c1-17-30(13)37(44-46(27(7)8,28(9)10)29(11)12)31(14)21-22-33(39)23-34(40)24-38(41-16)25-35(32(15)36(42-38)26(5)6)43-45(18-2,19-3)20-4/h1,21,26-30,32-33,35-37,39H,18-20,22-25H2,2-16H3/b31-21+/t30-,32-,33+,35-,36+,37-,38+/m0/s1
InChIKeyJKXBZRMFPRCHPM-GRNDEVHCSA-N
XLogP9.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one?
The IUPAC name of (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one (CID 102522913) is (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one.
What is the SMILES notation for (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one?
The canonical SMILES for (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one is C#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C[C@@H](O)CC(=O)C[C@]1(OC)C[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one?
The InChIKey is JKXBZRMFPRCHPM-GRNDEVHCSA-N. The full InChI is InChI=1S/C38H72O6Si2/c1-17-30(13)37(44-46(27(7)8,28(9)10)29(11)12)31(14)21-22-33(39)23-34(40)24-38(41-16)25-35(32(15)36(42-38)26(5)6)43-45(18-2,19-3)20-4/h1,21,26-30,32-33,35-37,39H,18-20,22-25H2,2-16H3/b31-21+/t30-,32-,33+,35-,36+,37-,38+/m0/s1.
What are the key properties of (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one?
(E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one has a molecular weight of 681.16 g/mol, XLogP of 9.68, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,8S,9S)-4-hydroxy-1-[(2S,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-7,9-dimethyl-8-tri(propan-2-yl)silyloxyundec-6-en-10-yn-2-one is sourced from PubChem (CID 102522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).