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

C27H42O6Si — CID 10719877

IUPAC(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H42O6Si/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/h8,10-14,21-22,24-25H,1,9,15-19H2,2-7H3/t21-,22-,24-,25-,27-/m1/s1
InChIKeyCHEXSBFKPMQRJP-AQYHYTTBSA-N
MW490.71 g/mol
LogP5.42
Rot. Bonds10

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

(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (PubChem CID 10719877) has the molecular formula C27H42O6Si and a molecular weight of 490.71 g/mol. Its IUPAC name is (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
PubChem CID10719877
Molecular FormulaC27H42O6Si
Molecular Weight490.71 g/mol
Exact Mass490.28
IUPAC Name(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H42O6Si/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/h8,10-14,21-22,24-25H,1,9,15-19H2,2-7H3/t21-,22-,24-,25-,27-/m1/s1
InChIKeyCHEXSBFKPMQRJP-AQYHYTTBSA-N
XLogP5.42
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 55.42
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 (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (CID 10719877) is (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is C=CCC[C@]1(OC)CC[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The InChIKey is CHEXSBFKPMQRJP-AQYHYTTBSA-N. The full InChI is InChI=1S/C27H42O6Si/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/h8,10-14,21-22,24-25H,1,9,15-19H2,2-7H3/t21-,22-,24-,25-,27-/m1/s1.
What are the key properties of (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one has a molecular weight of 490.71 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 10719877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).