(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one

C28H46O3Si — CID 10551865

IUPAC(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one
SMILESCCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C=C1C
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-14-15-26-20(2)16-24-23-19-22(31-32(6,7)28(3,4)5)17-21(23)18-25(29)27(24)30-26/h14-16,18,22-24,26-27H,8-13,17,19H2,1-7H3/b15-14+/t22-,23+,24-,26+,27-/m1/s1
InChIKeyMEGZWIZPMNOFQM-ANTJXHSSSA-N
MW458.76 g/mol
LogP7.54
Rot. Bonds9

About (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one

(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one (PubChem CID 10551865) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one.

Molecular Properties

Compound Name(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one
PubChem CID10551865
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Name(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one
SMILESCCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C=C1C
InChIInChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-14-15-26-20(2)16-24-23-19-22(31-32(6,7)28(3,4)5)17-21(23)18-25(29)27(24)30-26/h14-16,18,22-24,26-27H,8-13,17,19H2,1-7H3/b15-14+/t22-,23+,24-,26+,27-/m1/s1
InChIKeyMEGZWIZPMNOFQM-ANTJXHSSSA-N
XLogP7.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68733852
3-oct-1-enyloxiran-2-one
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(3S,4aR,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8a-[(Z)-heptadec-10-enyl]-3-methyl-4a,5,7,8-tetrahydrobenzo[b][1,4]dioxine-2,6-dione
CID 11497661
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one
CID 58858618
(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
CID 10834264
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
[tert-butyl(dimethyl)silyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 91697184
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one?
The IUPAC name of (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one (CID 10551865) is (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one.
What is the SMILES notation for (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one?
The canonical SMILES for (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one is CCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C=C1C.
What is the InChIKey of (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one?
The InChIKey is MEGZWIZPMNOFQM-ANTJXHSSSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-8-9-10-11-12-13-14-15-26-20(2)16-24-23-19-22(31-32(6,7)28(3,4)5)17-21(23)18-25(29)27(24)30-26/h14-16,18,22-24,26-27H,8-13,17,19H2,1-7H3/b15-14+/t22-,23+,24-,26+,27-/m1/s1.
What are the key properties of (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one?
(3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one has a molecular weight of 458.76 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one is sourced from PubChem (CID 10551865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).