[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate

C28H46O6Si — CID 57396749

IUPAC[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C28H46O6Si/c1-18-10-13-23-27(6,21(18)12-11-20-22(34-19(2)29)16-32-25(20)31)15-14-24(30)28(23,7)17-33-35(8,9)26(3,4)5/h11,21-24,30H,1,10,12-17H2,2-9H3/b20-11+/t21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyVJSLAEHMOUSVLS-MWTXHCMUSA-N
MW506.76 g/mol
LogP5.56
Rot. Bonds6

About [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate

[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate (PubChem CID 57396749) has the molecular formula C28H46O6Si and a molecular weight of 506.76 g/mol. Its IUPAC name is [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
PubChem CID57396749
Molecular FormulaC28H46O6Si
Molecular Weight506.76 g/mol
Exact Mass506.31
IUPAC Name[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C28H46O6Si/c1-18-10-13-23-27(6,21(18)12-11-20-22(34-19(2)29)16-32-25(20)31)15-14-24(30)28(23,7)17-33-35(8,9)26(3,4)5/h11,21-24,30H,1,10,12-17H2,2-9H3/b20-11+/t21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyVJSLAEHMOUSVLS-MWTXHCMUSA-N
XLogP5.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate (CID 57396749) is [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate is C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
The InChIKey is VJSLAEHMOUSVLS-MWTXHCMUSA-N. The full InChI is InChI=1S/C28H46O6Si/c1-18-10-13-23-27(6,21(18)12-11-20-22(34-19(2)29)16-32-25(20)31)15-14-24(30)28(23,7)17-33-35(8,9)26(3,4)5/h11,21-24,30H,1,10,12-17H2,2-9H3/b20-11+/t21-,22-,23+,24-,27+,28+/m1/s1.
What are the key properties of [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate?
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate has a molecular weight of 506.76 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 57396749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).