(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C22H40O4Si — CID 138981138

IUPAC(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@@H](C#C[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h16-21,23H,8-11,14-15H2,1-7H3/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyHHCBROILJAHZQH-XCMRYGPASA-N
MW396.64 g/mol
LogP4.72
Rot. Bonds7

About (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 138981138) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID138981138
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC[C@@H](C#C[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h16-21,23H,8-11,14-15H2,1-7H3/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyHHCBROILJAHZQH-XCMRYGPASA-N
XLogP4.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 138981138) is (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCC[C@@H](C#C[C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is HHCBROILJAHZQH-XCMRYGPASA-N. The full InChI is InChI=1S/C22H40O4Si/c1-8-9-10-11-16(26-27(6,7)22(2,3)4)12-13-17-18-14-21(24-5)25-20(18)15-19(17)23/h16-21,23H,8-11,14-15H2,1-7H3/t16-,17+,18+,19+,20-,21?/m0/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 396.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 138981138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).