(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

C30H54O5Si — CID 70805910

IUPAC(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCCCCC1(CC[C@@H]2[C@H]3C/C=C\CCCC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C30H54O5Si/c1-7-8-9-12-15-19-30(32-21-22-33-30)20-18-25-24-16-13-10-11-14-17-28(31)34-26(24)23-27(25)35-36(5,6)29(2,3)4/h10,13,24-27H,7-9,11-12,14-23H2,1-6H3/b13-10-/t24-,25-,26+,27-/m1/s1
InChIKeyLCYXPSRWRDWCNI-XUJLCYJHSA-N
MW522.84 g/mol
LogP7.94
Rot. Bonds11

About (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (PubChem CID 70805910) has the molecular formula C30H54O5Si and a molecular weight of 522.84 g/mol. Its IUPAC name is (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.

Molecular Properties

Compound Name(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
PubChem CID70805910
Molecular FormulaC30H54O5Si
Molecular Weight522.84 g/mol
Exact Mass522.37
IUPAC Name(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
SMILESCCCCCCCC1(CC[C@@H]2[C@H]3C/C=C\CCCC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C30H54O5Si/c1-7-8-9-12-15-19-30(32-21-22-33-30)20-18-25-24-16-13-10-11-14-17-28(31)34-26(24)23-27(25)35-36(5,6)29(2,3)4/h10,13,24-27H,7-9,11-12,14-23H2,1-6H3/b13-10-/t24-,25-,26+,27-/m1/s1
InChIKeyLCYXPSRWRDWCNI-XUJLCYJHSA-N
XLogP7.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The IUPAC name of (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one (CID 70805910) is (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one.
What is the SMILES notation for (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The canonical SMILES for (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is CCCCCCCC1(CC[C@@H]2[C@H]3C/C=C\CCCC(=O)O[C@H]3C[C@H]2O[Si](C)(C)C(C)(C)C)OCCO1.
What is the InChIKey of (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
The InChIKey is LCYXPSRWRDWCNI-XUJLCYJHSA-N. The full InChI is InChI=1S/C30H54O5Si/c1-7-8-9-12-15-19-30(32-21-22-33-30)20-18-25-24-16-13-10-11-14-17-28(31)34-26(24)23-27(25)35-36(5,6)29(2,3)4/h10,13,24-27H,7-9,11-12,14-23H2,1-6H3/b13-10-/t24-,25-,26+,27-/m1/s1.
What are the key properties of (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one?
(6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one has a molecular weight of 522.84 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 70805910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).