(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

C25H46O4Si — CID 13298852

IUPAC(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1CC2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C25H46O4Si/c1-16-12-18-9-8-17(2)21(24(18)22(26)13-16)11-10-19-14-20(15-23(27)28-19)29-30(6,7)25(3,4)5/h16-22,24,26H,8-15H2,1-7H3/t16-,17-,18?,19+,20+,21-,22-,24-/m0/s1
InChIKeyQNZXIMDYXIWPLB-VDDPQJSASA-N
MW438.73 g/mol
LogP5.93
Rot. Bonds5

About (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (PubChem CID 13298852) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
PubChem CID13298852
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1CC2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C25H46O4Si/c1-16-12-18-9-8-17(2)21(24(18)22(26)13-16)11-10-19-14-20(15-23(27)28-19)29-30(6,7)25(3,4)5/h16-22,24,26H,8-15H2,1-7H3/t16-,17-,18?,19+,20+,21-,22-,24-/m0/s1
InChIKeyQNZXIMDYXIWPLB-VDDPQJSASA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one with MolForge

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Related Compounds

ethyl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 15057968
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] cyclohexanecarboxylate
CID 15057948
(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 15057955
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-[methoxy(phenylmethoxy)methyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18640175
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 59933265
(4R,6R)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 57015050
(4R,6R)-6-[2-[(1S,2S,6S,8R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 67838141
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 45039440
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one
CID 58858618
[(1S,3S,4aR,7S,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10984173
[(1S,3S,7S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 22856161

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (CID 13298852) is (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is C[C@H]1CC2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](O)C1.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The InChIKey is QNZXIMDYXIWPLB-VDDPQJSASA-N. The full InChI is InChI=1S/C25H46O4Si/c1-16-12-18-9-8-17(2)21(24(18)22(26)13-16)11-10-19-14-20(15-23(27)28-19)29-30(6,7)25(3,4)5/h16-22,24,26H,8-15H2,1-7H3/t16-,17-,18?,19+,20+,21-,22-,24-/m0/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
(4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one has a molecular weight of 438.73 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2S,6S,8S,8aS)-8-hydroxy-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is sourced from PubChem (CID 13298852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).