(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one

C26H44O4Si — CID 10963681

IUPAC(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one
SMILESCCCCC[C@@H](C#C[C@H]1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-9-10-11-12-20(30-31(7,8)25(4,5)6)13-14-22-21-15-16-26(23(21)17-24(22)27)28-18(2)19(3)29-26/h18-23H,9-12,15-17H2,1-8H3/t18-,19-,20+,21-,22-,23+/m1/s1
InChIKeyPNLIQOKMWHKOAA-ZGRTYHRDSA-N
MW448.72 g/mol
LogP6.10
Rot. Bonds6

About (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one

(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one (PubChem CID 10963681) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one
PubChem CID10963681
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one
SMILESCCCCC[C@@H](C#C[C@H]1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-9-10-11-12-20(30-31(7,8)25(4,5)6)13-14-22-21-15-16-26(23(21)17-24(22)27)28-18(2)19(3)29-26/h18-23H,9-12,15-17H2,1-8H3/t18-,19-,20+,21-,22-,23+/m1/s1
InChIKeyPNLIQOKMWHKOAA-ZGRTYHRDSA-N
XLogP6.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one (CID 10963681) is (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one is CCCCC[C@@H](C#C[C@H]1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one?
The InChIKey is PNLIQOKMWHKOAA-ZGRTYHRDSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-9-10-11-12-20(30-31(7,8)25(4,5)6)13-14-22-21-15-16-26(23(21)17-24(22)27)28-18(2)19(3)29-26/h18-23H,9-12,15-17H2,1-8H3/t18-,19-,20+,21-,22-,23+/m1/s1.
What are the key properties of (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one?
(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one has a molecular weight of 448.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 10963681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).