(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C27H52O4Si2 — CID 11730807

IUPAC(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILES[2H]C(C)C([2H])C([2H])C([2H])[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(22)19-24(21)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20-,21+,22+,23-,24+/m0/s1/i12D,13D,14D,15D/t12?,13?,14?,15?,20-,21+,22+,23-,24+
InChIKeyBXHANKRFUJCMSW-SOCAHFONSA-N
MW500.91 g/mol
LogP7.86
Rot. Bonds10

About (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11730807) has the molecular formula C27H52O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID11730807
Molecular FormulaC27H52O4Si2
Molecular Weight500.91 g/mol
Exact Mass500.37
IUPAC Name(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILES[2H]C(C)C([2H])C([2H])C([2H])[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(22)19-24(21)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20-,21+,22+,23-,24+/m0/s1/i12D,13D,14D,15D/t12?,13?,14?,15?,20-,21+,22+,23-,24+
InChIKeyBXHANKRFUJCMSW-SOCAHFONSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11730807) is (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is [2H]C(C)C([2H])C([2H])C([2H])[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BXHANKRFUJCMSW-SOCAHFONSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-12-13-14-15-20(30-32(8,9)26(2,3)4)16-17-21-22-18-25(28)29-23(22)19-24(21)31-33(10,11)27(5,6)7/h16-17,20-24H,12-15,18-19H2,1-11H3/b17-16+/t20-,21+,22+,23-,24+/m0/s1/i12D,13D,14D,15D/t12?,13?,14?,15?,20-,21+,22+,23-,24+.
What are the key properties of (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 500.91 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11730807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).