[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate

C27H50O6Si2 — CID 11114102

IUPAC[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate
SMILESC=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(OC(C)=O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19(2)23(33-35(12,13)27(7,8)9)16-14-21(18-30-34(10,11)26(4,5)6)25-22(29)15-17-24(32-25)31-20(3)28/h15,17,21,23-25H,1,14,16,18H2,2-13H3/t21-,23+,24?,25?/m1/s1
InChIKeyPZEWLEQQWKOICT-IPMNWIIRSA-N
MW526.86 g/mol
LogP6.78
Rot. Bonds11

About [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate

[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate (PubChem CID 11114102) has the molecular formula C27H50O6Si2 and a molecular weight of 526.86 g/mol. Its IUPAC name is [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate
PubChem CID11114102
Molecular FormulaC27H50O6Si2
Molecular Weight526.86 g/mol
Exact Mass526.31
IUPAC Name[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate
SMILESC=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(OC(C)=O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19(2)23(33-35(12,13)27(7,8)9)16-14-21(18-30-34(10,11)26(4,5)6)25-22(29)15-17-24(32-25)31-20(3)28/h15,17,21,23-25H,1,14,16,18H2,2-13H3/t21-,23+,24?,25?/m1/s1
InChIKeyPZEWLEQQWKOICT-IPMNWIIRSA-N
XLogP6.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate?
The IUPAC name of [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate (CID 11114102) is [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate.
What is the SMILES notation for [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate?
The canonical SMILES for [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate is C=C(C)[C@H](CC[C@H](CO[Si](C)(C)C(C)(C)C)C1OC(OC(C)=O)C=CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate?
The InChIKey is PZEWLEQQWKOICT-IPMNWIIRSA-N. The full InChI is InChI=1S/C27H50O6Si2/c1-19(2)23(33-35(12,13)27(7,8)9)16-14-21(18-30-34(10,11)26(4,5)6)25-22(29)15-17-24(32-25)31-20(3)28/h15,17,21,23-25H,1,14,16,18H2,2-13H3/t21-,23+,24?,25?/m1/s1.
What are the key properties of [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate?
[6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate has a molecular weight of 526.86 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-5-oxo-2H-pyran-2-yl] acetate is sourced from PubChem (CID 11114102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).