(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

C22H40O4Si — CID 134898899

IUPAC(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C/C(=C\CO)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h9,17-21,23H,6-8,10-15H2,1-5H3/b16-9-/t17-,18-,19+,20+,21?/m0/s1
InChIKeyRDUWJTNAOBUTNJ-WWNBSEBVSA-N
MW396.64 g/mol
LogP4.88
Rot. Bonds6

About (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (PubChem CID 134898899) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.

Molecular Properties

Compound Name(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
PubChem CID134898899
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C/C(=C\CO)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h9,17-21,23H,6-8,10-15H2,1-5H3/b16-9-/t17-,18-,19+,20+,21?/m0/s1
InChIKeyRDUWJTNAOBUTNJ-WWNBSEBVSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The IUPAC name of (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (CID 134898899) is (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.
What is the SMILES notation for (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The canonical SMILES for (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2C/C(=C\CO)C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The InChIKey is RDUWJTNAOBUTNJ-WWNBSEBVSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-22(2,3)27(4,5)25-15-19-18-13-16(9-10-23)12-17(18)14-20(19)26-21-8-6-7-11-24-21/h9,17-21,23H,6-8,10-15H2,1-5H3/b16-9-/t17-,18-,19+,20+,21?/m0/s1.
What are the key properties of (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol has a molecular weight of 396.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is sourced from PubChem (CID 134898899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).