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

C25H46O5Si — CID 14499169

IUPAC(4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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]1CC[C@H]2C[C@H](CO)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C25H46O5Si/c1-16-7-8-18-11-17(15-26)12-22(27)24(18)21(16)10-9-19-13-20(14-23(28)29-19)30-31(5,6)25(2,3)4/h16-22,24,26-27H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,24-/m0/s1
InChIKeyAGCHKVOCTBVUIX-YHTFOKLHSA-N
MW454.72 g/mol
LogP4.90
Rot. Bonds6

About (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (PubChem CID 14499169) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
PubChem CID14499169
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name(4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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]1CC[C@H]2C[C@H](CO)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C25H46O5Si/c1-16-7-8-18-11-17(15-26)12-22(27)24(18)21(16)10-9-19-13-20(14-23(28)29-19)30-31(5,6)25(2,3)4/h16-22,24,26-27H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,24-/m0/s1
InChIKeyAGCHKVOCTBVUIX-YHTFOKLHSA-N
XLogP4.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (CID 14499169) is (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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]1CC[C@H]2C[C@H](CO)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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 AGCHKVOCTBVUIX-YHTFOKLHSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-16-7-8-18-11-17(15-26)12-22(27)24(18)21(16)10-9-19-13-20(14-23(28)29-19)30-31(5,6)25(2,3)4/h16-22,24,26-27H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,24-/m0/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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 454.72 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2S,4aS,6S,8S,8aS)-8-hydroxy-6-(hydroxymethyl)-2-methyl-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 14499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).