(2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one

C38H63NO6SSi — CID 102263057

About (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one

(2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one (PubChem CID 102263057) has the molecular formula C38H63NO6SSi and a molecular weight of 690.08 g/mol. Its IUPAC name is (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one.

Molecular Properties

• Compound Name: (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one
• PubChem CID: 102263057
• Molecular Formula: C38H63NO6SSi
• Molecular Weight: 690.08 g/mol
• Exact Mass: 689.41
• IUPAC Name: (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one
• SMILES: C#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)C(=O)N3C(=S)OC[C@@H]3C(C)C)O2)O1
• InChI: InChI=1S/C38H63NO6SSi/c1-13-15-21-37(45-47(11,12)36(8,9)10)23-30(14-2)43-38(25-37)22-20-28(6)33(44-38)19-17-27(5)16-18-32(40)29(7)34(41)39-31(26(3)4)24-42-35(39)46/h2,16-18,26,28-33,40H,13,15,19-25H2,1,3-12H3/b18-16+,27-17+/t28-,29+,30-,31+,32-,33+,37+,38+/m0/s1
• InChIKey: DEIQXPZZNCJOPA-XRYBIJCISA-N
• XLogP: 8.32
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.08
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one?

The IUPAC name of (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one (CID 102263057) is (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one.

What is the SMILES notation for (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one?

The canonical SMILES for (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one is C#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)C(=O)N3C(=S)OC[C@@H]3C(C)C)O2)O1.

What is the InChIKey of (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one?

The InChIKey is DEIQXPZZNCJOPA-XRYBIJCISA-N. The full InChI is InChI=1S/C38H63NO6SSi/c1-13-15-21-37(45-47(11,12)36(8,9)10)23-30(14-2)43-38(25-37)22-20-28(6)33(44-38)19-17-27(5)16-18-32(40)29(7)34(41)39-31(26(3)4)24-42-35(39)46/h2,16-18,26,28-33,40H,13,15,19-25H2,1,3-12H3/b18-16+,27-17+/t28-,29+,30-,31+,32-,33+,37+,38+/m0/s1.

What are the key properties of (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one?

(2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one has a molecular weight of 690.08 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4E,6E)-8-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]octa-4,6-dien-1-one is sourced from PubChem (CID 102263057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).