(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one

C22H40O9Si — CID 11123626

IUPAC(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one
SMILESCOCOCC1=C(COCOC)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C22H40O9Si/c1-21(2,3)32(8,9)31-20-16(11-27-14-25-7)15(10-26-13-24-6)18(23)19(29-20)17-12-28-22(4,5)30-17/h17,19-20H,10-14H2,1-9H3/t17-,19-,20-/m0/s1
InChIKeyPCSRHEZGMHESGW-IHPCNDPISA-N
MW476.64 g/mol
LogP2.99
Rot. Bonds11

About (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one

(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one (PubChem CID 11123626) has the molecular formula C22H40O9Si and a molecular weight of 476.64 g/mol. Its IUPAC name is (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one
PubChem CID11123626
Molecular FormulaC22H40O9Si
Molecular Weight476.64 g/mol
Exact Mass476.24
IUPAC Name(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one
SMILESCOCOCC1=C(COCOC)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C22H40O9Si/c1-21(2,3)32(8,9)31-20-16(11-27-14-25-7)15(10-26-13-24-6)18(23)19(29-20)17-12-28-22(4,5)30-17/h17,19-20H,10-14H2,1-9H3/t17-,19-,20-/m0/s1
InChIKeyPCSRHEZGMHESGW-IHPCNDPISA-N
XLogP2.99
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one?
The IUPAC name of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one (CID 11123626) is (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one is COCOCC1=C(COCOC)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one?
The InChIKey is PCSRHEZGMHESGW-IHPCNDPISA-N. The full InChI is InChI=1S/C22H40O9Si/c1-21(2,3)32(8,9)31-20-16(11-27-14-25-7)15(10-26-13-24-6)18(23)19(29-20)17-12-28-22(4,5)30-17/h17,19-20H,10-14H2,1-9H3/t17-,19-,20-/m0/s1.
What are the key properties of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one?
(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one has a molecular weight of 476.64 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(methoxymethoxymethyl)-2H-pyran-5-one is sourced from PubChem (CID 11123626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).