(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol

C19H34O4Si — CID 11416930

IUPAC(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
SMILESC=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(OC)(OC)[C@@H]1O
InChIInChI=1S/C19H34O4Si/c1-9-10-13-16-14(19(21-5,22-6)17(13)20)11-12-15(16)23-24(7,8)18(2,3)4/h9,13,15,17,20H,1,10-12H2,2-8H3/t13-,15+,17-/m1/s1
InChIKeyFOSILHHKZMGVKE-UKPHBRMFSA-N
MW354.56 g/mol
LogP4.02
Rot. Bonds6

About (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol

(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol (PubChem CID 11416930) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
PubChem CID11416930
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
SMILESC=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(OC)(OC)[C@@H]1O
InChIInChI=1S/C19H34O4Si/c1-9-10-13-16-14(19(21-5,22-6)17(13)20)11-12-15(16)23-24(7,8)18(2,3)4/h9,13,15,17,20H,1,10-12H2,2-8H3/t13-,15+,17-/m1/s1
InChIKeyFOSILHHKZMGVKE-UKPHBRMFSA-N
XLogP4.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The IUPAC name of (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol (CID 11416930) is (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol.
What is the SMILES notation for (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The canonical SMILES for (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol is C=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(OC)(OC)[C@@H]1O.
What is the InChIKey of (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The InChIKey is FOSILHHKZMGVKE-UKPHBRMFSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-9-10-13-16-14(19(21-5,22-6)17(13)20)11-12-15(16)23-24(7,8)18(2,3)4/h9,13,15,17,20H,1,10-12H2,2-8H3/t13-,15+,17-/m1/s1.
What are the key properties of (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol has a molecular weight of 354.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethoxy-1-prop-2-enyl-2,4,5,6-tetrahydro-1H-pentalen-2-ol is sourced from PubChem (CID 11416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).