(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C29H52O3Si2 — CID 11526258

IUPAC(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3Si2/c1-13-14-15-21(2)26(31-33(9,10)28(3,4)5)17-16-24-25-20-23(30)18-22(25)19-27(24)32-34(11,12)29(6,7)8/h16-17,21-22,24-27H,15,18-20H2,1-12H3/b17-16+/t21-,22-,24+,25-,26+,27+/m0/s1
InChIKeyBMKRKQBURCEHHH-QRBLUQETSA-N
MW504.90 g/mol
LogP7.99
Rot. Bonds8

About (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 11526258) has the molecular formula C29H52O3Si2 and a molecular weight of 504.90 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID11526258
Molecular FormulaC29H52O3Si2
Molecular Weight504.90 g/mol
Exact Mass504.35
IUPAC Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3Si2/c1-13-14-15-21(2)26(31-33(9,10)28(3,4)5)17-16-24-25-20-23(30)18-22(25)19-27(24)32-34(11,12)29(6,7)8/h16-17,21-22,24-27H,15,18-20H2,1-12H3/b17-16+/t21-,22-,24+,25-,26+,27+/m0/s1
InChIKeyBMKRKQBURCEHHH-QRBLUQETSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 11526258) is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[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 (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is BMKRKQBURCEHHH-QRBLUQETSA-N. The full InChI is InChI=1S/C29H52O3Si2/c1-13-14-15-21(2)26(31-33(9,10)28(3,4)5)17-16-24-25-20-23(30)18-22(25)19-27(24)32-34(11,12)29(6,7)8/h16-17,21-22,24-27H,15,18-20H2,1-12H3/b17-16+/t21-,22-,24+,25-,26+,27+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 504.90 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 11526258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).