(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one

C45H86O7Si2 — CID 10033267

About (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one

(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one (PubChem CID 10033267) has the molecular formula C45H86O7Si2 and a molecular weight of 795.35 g/mol. Its IUPAC name is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one.

Molecular Properties

• Compound Name: (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one
• PubChem CID: 10033267
• Molecular Formula: C45H86O7Si2
• Molecular Weight: 795.35 g/mol
• Exact Mass: 794.59
• IUPAC Name: (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one
• SMILES: CC[Si](CC)(CC)O[C@@H](CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C
• InChI: InChI=1S/C45H86O7Si2/c1-16-53(17-2,18-3)51-41(37(13)39(47)24-27-42(48-15)43(32(7)8)52-54(19-4,20-5)21-6)26-23-35(11)44-36(12)29-31-45(50-44)30-28-34(10)40(49-45)25-22-33(9)38(14)46/h24,27,32-37,40-44H,16-23,25-26,28-31H2,1-15H3/b27-24+/t33-,34+,35+,36-,37+,40-,41-,42-,43+,44-,45+/m0/s1
• InChIKey: BMDIOWMSGVJPMC-HFKJFWAMSA-N
• XLogP: 11.95
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.35
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?

The IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one (CID 10033267) is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one.

What is the SMILES notation for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?

The canonical SMILES for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one is CC[Si](CC)(CC)O[C@@H](CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C.

What is the InChIKey of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?

The InChIKey is BMDIOWMSGVJPMC-HFKJFWAMSA-N. The full InChI is InChI=1S/C45H86O7Si2/c1-16-53(17-2,18-3)51-41(37(13)39(47)24-27-42(48-15)43(32(7)8)52-54(19-4,20-5)21-6)26-23-35(11)44-36(12)29-31-45(50-44)30-28-34(10)40(49-45)25-22-33(9)38(14)46/h24,27,32-37,40-44H,16-23,25-26,28-31H2,1-15H3/b27-24+/t33-,34+,35+,36-,37+,40-,41-,42-,43+,44-,45+/m0/s1.

What are the key properties of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?

(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one has a molecular weight of 795.35 g/mol, XLogP of 11.95, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one is sourced from PubChem (CID 10033267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).