(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol

C27H44O6Si — CID 10791314

IUPAC(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H44O6Si/c1-8-9-16-27(29-5)17-15-21-24(33-27)25(30-18-20-13-11-10-12-14-20)23(28)22(32-21)19-31-34(6,7)26(2,3)4/h8,10-14,21-25,28H,1,9,15-19H2,2-7H3/t21-,22-,23-,24-,25-,27-/m1/s1
InChIKeyXHSPHFIIVGJZDH-CNNONMJWSA-N
MW492.73 g/mol
LogP5.21
Rot. Bonds10

About (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol

(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol (PubChem CID 10791314) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol
PubChem CID10791314
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H44O6Si/c1-8-9-16-27(29-5)17-15-21-24(33-27)25(30-18-20-13-11-10-12-14-20)23(28)22(32-21)19-31-34(6,7)26(2,3)4/h8,10-14,21-25,28H,1,9,15-19H2,2-7H3/t21-,22-,23-,24-,25-,27-/m1/s1
InChIKeyXHSPHFIIVGJZDH-CNNONMJWSA-N
XLogP5.21
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 10261037
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
(1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol
CID 11398320
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888
[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid
CID 122224046
(1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 44543169
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
(2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolane-3,4-diol
CID 54754367
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol?
The IUPAC name of (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol (CID 10791314) is (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol.
What is the SMILES notation for (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol?
The canonical SMILES for (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol is C=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol?
The InChIKey is XHSPHFIIVGJZDH-CNNONMJWSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-8-9-16-27(29-5)17-15-21-24(33-27)25(30-18-20-13-11-10-12-14-20)23(28)22(32-21)19-31-34(6,7)26(2,3)4/h8,10-14,21-25,28H,1,9,15-19H2,2-7H3/t21-,22-,23-,24-,25-,27-/m1/s1.
What are the key properties of (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol?
(2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol has a molecular weight of 492.73 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-3-ol is sourced from PubChem (CID 10791314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).