[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

C22H34O5Si — CID 11463904

IUPAC[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C22H34O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-14,16-21H,1-7H3/t14-,16-,17+,18+,19+,20-,21-/m1/s1
InChIKeyWRHLYSFWGSQNHC-XBRKWQMBSA-N
MW406.60 g/mol
LogP4.37
Rot. Bonds4

About [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 11463904) has the molecular formula C22H34O5Si and a molecular weight of 406.60 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID11463904
Molecular FormulaC22H34O5Si
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C22H34O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-14,16-21H,1-7H3/t14-,16-,17+,18+,19+,20-,21-/m1/s1
InChIKeyWRHLYSFWGSQNHC-XBRKWQMBSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 10784509
(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-ol
CID 11152741
[(1S,6S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11186867
[(2S,3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11188973
[(2S,3S)-6-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11197096
(2S,3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-ol
CID 11210738
(2S,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-ol
CID 11268541
[(2R,3R,6R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11323787
[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
CID 23246070
[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101206857
[(2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101206858
[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 132565457

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate (CID 11463904) is [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H]1[C@H](C)[C@H]2C=CC=C[C@@H]1O2.
What is the InChIKey of [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is WRHLYSFWGSQNHC-XBRKWQMBSA-N. The full InChI is InChI=1S/C22H34O5Si/c1-14-16-10-8-9-11-17(25-16)20(14)21-18(24-15(2)23)12-13-19(26-21)27-28(6,7)22(3,4)5/h8-14,16-21H,1-7H3/t14-,16-,17+,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 406.60 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 11463904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).