[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

C27H44O12Si — CID 10908054

IUPAC[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@@H]2C=C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)[C@H]1OC(C)=O
InChIInChI=1S/C27H44O12Si/c1-15(28)32-13-20-22(34-16(2)29)23(24(35-17(3)30)25(31-10)37-20)38-21-12-11-18-19(36-21)14-33-40(39-18,26(4,5)6)27(7,8)9/h11-12,18-25H,13-14H2,1-10H3/t18-,19-,20-,21-,22+,23+,24-,25-/m1/s1
InChIKeyPSIYBEKGZXPWCB-XBEWNVHMSA-N
MW588.72 g/mol
LogP2.91
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 10908054) has the molecular formula C27H44O12Si and a molecular weight of 588.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID10908054
Molecular FormulaC27H44O12Si
Molecular Weight588.72 g/mol
Exact Mass588.26
IUPAC Name[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@@H]2C=C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)[C@H]1OC(C)=O
InChIInChI=1S/C27H44O12Si/c1-15(28)32-13-20-22(34-16(2)29)23(24(35-17(3)30)25(31-10)37-20)38-21-12-11-18-19(36-21)14-33-40(39-18,26(4,5)6)27(7,8)9/h11-12,18-25H,13-14H2,1-10H3/t18-,19-,20-,21-,22+,23+,24-,25-/m1/s1
InChIKeyPSIYBEKGZXPWCB-XBEWNVHMSA-N
XLogP2.91
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(6S,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 44598795
[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
[(2S,3R)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12187919
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
CID 25068248
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate
CID 57731092
[(2S,3R,4R)-4,5,6-triacetyloxy-2-prop-1-enyloxan-3-yl] acetate
CID 70951761
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate
CID 70996263
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate
CID 90835087
[(3S)-6-methoxy-3-[(5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 141836586
methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725441
ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725475
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate;[3,4,5-triacetyloxy-6-[(E)-6-triethoxysilylhex-3-enoxy]oxan-2-yl]methyl acetate
CID 157889346

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 10908054) is [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O[C@@H]2C=C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is PSIYBEKGZXPWCB-XBEWNVHMSA-N. The full InChI is InChI=1S/C27H44O12Si/c1-15(28)32-13-20-22(34-16(2)29)23(24(35-17(3)30)25(31-10)37-20)38-21-12-11-18-19(36-21)14-33-40(39-18,26(4,5)6)27(7,8)9/h11-12,18-25H,13-14H2,1-10H3/t18-,19-,20-,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 588.72 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10908054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).