ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate

C44H78O9Si2 — CID 161453018

About ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate

ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate (PubChem CID 161453018) has the molecular formula C44H78O9Si2 and a molecular weight of 807.27 g/mol. Its IUPAC name is ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate
• PubChem CID: 161453018
• Molecular Formula: C44H78O9Si2
• Molecular Weight: 807.27 g/mol
• Exact Mass: 806.52
• IUPAC Name: ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate
• SMILES: CCOC(=O)/C=C(\O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C1.CCOC(=O)C1=C(C)O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C[C@H]2C1=O
• InChI: InChI=1S/C23H40O5Si.C21H38O4Si/c1-11-26-21(25)19-15(4)27-23(8)17(20(19)24)12-16(14(2)3)13-18(23)28-29(9,10)22(5,6)7;1-10-24-20(23)13-18(22)17-11-16(14(2)3)12-19(15(17)4)25-26(8,9)21(5,6)7/h14,16-18H,11-13H2,1-10H3;13-14,16,19,22H,10-12H2,1-9H3/b;18-13-/t16-,17-,18-,23-;16-,19-/m00/s1
• InChIKey: WATXLKHQPAPXTG-GIUJXWADSA-N
• XLogP: 11.02
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.27
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate?

The IUPAC name of ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate (CID 161453018) is ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate.

What is the SMILES notation for ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate?

The canonical SMILES for ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate is CCOC(=O)/C=C(\O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C1.CCOC(=O)C1=C(C)O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C[C@H]2C1=O.

What is the InChIKey of ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate?

The InChIKey is WATXLKHQPAPXTG-GIUJXWADSA-N. The full InChI is InChI=1S/C23H40O5Si.C21H38O4Si/c1-11-26-21(25)19-15(4)27-23(8)17(20(19)24)12-16(14(2)3)13-18(23)28-29(9,10)22(5,6)7;1-10-24-20(23)13-18(22)17-11-16(14(2)3)12-19(15(17)4)25-26(8,9)21(5,6)7/h14,16-18H,11-13H2,1-10H3;13-14,16,19,22H,10-12H2,1-9H3/b;18-13-/t16-,17-,18-,23-;16-,19-/m00/s1.

What are the key properties of ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate?

ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate has a molecular weight of 807.27 g/mol, XLogP of 11.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate;ethyl (Z)-3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 161453018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).