(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one

C26H44O3Si — CID 140749978

IUPAC(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one
SMILESCC/C=C\C/C=C/C(O)[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-7-8-9-11-15-18-23(27)25-22(19-20-24(25)28)17-14-12-10-13-16-21-29-30(5,6)26(2,3)4/h8-9,12,14-15,18-20,22-23,25,27H,7,10-11,13,16-17,21H2,1-6H3/b9-8-,14-12-,18-15+/t22-,23?,25-/m0/s1
InChIKeyKQHQIDFHMQQGGB-OTFVXMRRSA-N
MW432.72 g/mol
LogP6.77
Rot. Bonds13

About (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one

(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one (PubChem CID 140749978) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one
PubChem CID140749978
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Name(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one
SMILESCC/C=C\C/C=C/C(O)[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O3Si/c1-7-8-9-11-15-18-23(27)25-22(19-20-24(25)28)17-14-12-10-13-16-21-29-30(5,6)26(2,3)4/h8-9,12,14-15,18-20,22-23,25,27H,7,10-11,13,16-17,21H2,1-6H3/b9-8-,14-12-,18-15+/t22-,23?,25-/m0/s1
InChIKeyKQHQIDFHMQQGGB-OTFVXMRRSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one (CID 140749978) is (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one is CC/C=C\C/C=C/C(O)[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one?
The InChIKey is KQHQIDFHMQQGGB-OTFVXMRRSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-7-8-9-11-15-18-23(27)25-22(19-20-24(25)28)17-14-12-10-13-16-21-29-30(5,6)26(2,3)4/h8-9,12,14-15,18-20,22-23,25,27H,7,10-11,13,16-17,21H2,1-6H3/b9-8-,14-12-,18-15+/t22-,23?,25-/m0/s1.
What are the key properties of (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one?
(4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one has a molecular weight of 432.72 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-1-hydroxyocta-2,5-dienyl]cyclopent-2-en-1-one is sourced from PubChem (CID 140749978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).