(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol

C34H67FO5Si2 — CID 70457008

IUPAC(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C34H67FO5Si2/c1-10-17-18-21-28(39-41(11-2,12-3)13-4)23-24-29-30-26-34(37-9,33(35)22-19-20-27(8)36)38-31(30)25-32(29)40-42(14-5,15-6)16-7/h23-24,27-33,36H,10-22,25-26H2,1-9H3/b24-23+/t27?,28-,29+,30+,31-,32+,33-,34-/m0/s1
InChIKeyWKZCIVKDUINISX-RFJOJMJDSA-N
MW631.08 g/mol
LogP9.56
Rot. Bonds22

About (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol

(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol (PubChem CID 70457008) has the molecular formula C34H67FO5Si2 and a molecular weight of 631.08 g/mol. Its IUPAC name is (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol.

Molecular Properties

Compound Name(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol
PubChem CID70457008
Molecular FormulaC34H67FO5Si2
Molecular Weight631.08 g/mol
Exact Mass630.45
IUPAC Name(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C34H67FO5Si2/c1-10-17-18-21-28(39-41(11-2,12-3)13-4)23-24-29-30-26-34(37-9,33(35)22-19-20-27(8)36)38-31(30)25-32(29)40-42(14-5,15-6)16-7/h23-24,27-33,36H,10-22,25-26H2,1-9H3/b24-23+/t27?,28-,29+,30+,31-,32+,33-,34-/m0/s1
InChIKeyWKZCIVKDUINISX-RFJOJMJDSA-N
XLogP9.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.08
LogP ≤ 59.56
H-Bond Donors ≤ 51
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 (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol?
The IUPAC name of (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol (CID 70457008) is (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol.
What is the SMILES notation for (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol?
The canonical SMILES for (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@@](OC)([C@@H](F)CCCC(C)O)O[C@H]2C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol?
The InChIKey is WKZCIVKDUINISX-RFJOJMJDSA-N. The full InChI is InChI=1S/C34H67FO5Si2/c1-10-17-18-21-28(39-41(11-2,12-3)13-4)23-24-29-30-26-34(37-9,33(35)22-19-20-27(8)36)38-31(30)25-32(29)40-42(14-5,15-6)16-7/h23-24,27-33,36H,10-22,25-26H2,1-9H3/b24-23+/t27?,28-,29+,30+,31-,32+,33-,34-/m0/s1.
What are the key properties of (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol?
(6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol has a molecular weight of 631.08 g/mol, XLogP of 9.56, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-6-fluorohexan-2-ol is sourced from PubChem (CID 70457008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).