(2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol

C38H70O4Si3 — CID 59806062

About (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol

(2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol (PubChem CID 59806062) has the molecular formula C38H70O4Si3 and a molecular weight of 675.23 g/mol. Its IUPAC name is (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol.

Molecular Properties

• Compound Name: (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
• PubChem CID: 59806062
• Molecular Formula: C38H70O4Si3
• Molecular Weight: 675.23 g/mol
• Exact Mass: 674.46
• IUPAC Name: (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol
• SMILES: C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C/[C@@H](O)CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#C[Si](C)(C)C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H70O4Si3/c1-17-35(41-44(13,14)37(4,5)6)36(42-45(15,16)38(7,8)9)25-18-21-32(39)28-30(2)27-31(3)29-34-23-19-22-33(40-34)24-20-26-43(10,11)12/h17-19,21-22,31-36,39H,1-2,23-25,27-29H2,3-16H3/b21-18+/t31-,32+,33-,34-,35+,36-/m0/s1
• InChIKey: XMQIEBQEPDCXFA-GSLTZVTCSA-N
• XLogP: 10.61
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.23
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol?

The IUPAC name of (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol (CID 59806062) is (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol.

What is the SMILES notation for (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol?

The canonical SMILES for (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C/[C@@H](O)CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#C[Si](C)(C)C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol?

The InChIKey is XMQIEBQEPDCXFA-GSLTZVTCSA-N. The full InChI is InChI=1S/C38H70O4Si3/c1-17-35(41-44(13,14)37(4,5)6)36(42-45(15,16)38(7,8)9)25-18-21-32(39)28-30(2)27-31(3)29-34-23-19-22-33(40-34)24-20-26-43(10,11)12/h17-19,21-22,31-36,39H,1-2,23-25,27-29H2,3-16H3/b21-18+/t31-,32+,33-,34-,35+,36-/m0/s1.

What are the key properties of (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol?

(2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol has a molecular weight of 675.23 g/mol, XLogP of 10.61, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,7E,10S,11R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-4-methylidene-1-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]trideca-7,12-dien-6-ol is sourced from PubChem (CID 59806062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).