(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol

C19H32O2Si — CID 71476487

IUPAC(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol
SMILESC=C[C@H]1C=C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](C=C)[C@]12O
InChIInChI=1S/C19H32O2Si/c1-8-15-10-11-17-14(12-16(9-2)19(15,17)20)13-21-22(6,7)18(3,4)5/h8-11,14-17,20H,1-2,12-13H2,3-7H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyLMPGKBXTUSYHSD-YTGMWSOZSA-N
MW320.55 g/mol
LogP4.55
Rot. Bonds5

About (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol

(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol (PubChem CID 71476487) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol
PubChem CID71476487
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol
SMILESC=C[C@H]1C=C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](C=C)[C@]12O
InChIInChI=1S/C19H32O2Si/c1-8-15-10-11-17-14(12-16(9-2)19(15,17)20)13-21-22(6,7)18(3,4)5/h8-11,14-17,20H,1-2,12-13H2,3-7H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyLMPGKBXTUSYHSD-YTGMWSOZSA-N
XLogP4.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol?
The IUPAC name of (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol (CID 71476487) is (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol?
The canonical SMILES for (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol is C=C[C@H]1C=C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](C=C)[C@]12O.
What is the InChIKey of (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol?
The InChIKey is LMPGKBXTUSYHSD-YTGMWSOZSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-8-15-10-11-17-14(12-16(9-2)19(15,17)20)13-21-22(6,7)18(3,4)5/h8-11,14-17,20H,1-2,12-13H2,3-7H3/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol?
(1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol has a molecular weight of 320.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,4S,6aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis(ethenyl)-2,3,4,6a-tetrahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 71476487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).