(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one

C28H48O3Si2 — CID 139048661

IUPAC(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](C)C(=O)C23C[Si](C)(C)O[Si](C)(C)C3)c(C(C)C)c1
InChIInChI=1S/C28H48O3Si2/c1-17(2)22-13-23(18(3)4)25(24(14-22)19(5)6)21(8)30-27-20(7)26(29)28(27)15-32(9,10)31-33(11,12)16-28/h13-14,17-21,27H,15-16H2,1-12H3/t20-,21-,27-/m1/s1
InChIKeyNYWVHVHBIIXXCY-LGVUCKNBSA-N
MW488.86 g/mol
LogP8.15
Rot. Bonds6

About (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one

(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one (PubChem CID 139048661) has the molecular formula C28H48O3Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one
PubChem CID139048661
Molecular FormulaC28H48O3Si2
Molecular Weight488.86 g/mol
Exact Mass488.31
IUPAC Name(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](C)C(=O)C23C[Si](C)(C)O[Si](C)(C)C3)c(C(C)C)c1
InChIInChI=1S/C28H48O3Si2/c1-17(2)22-13-23(18(3)4)25(24(14-22)19(5)6)21(8)30-27-20(7)26(29)28(27)15-32(9,10)31-33(11,12)16-28/h13-14,17-21,27H,15-16H2,1-12H3/t20-,21-,27-/m1/s1
InChIKeyNYWVHVHBIIXXCY-LGVUCKNBSA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one?
The IUPAC name of (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one (CID 139048661) is (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one.
What is the SMILES notation for (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one?
The canonical SMILES for (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](C)C(=O)C23C[Si](C)(C)O[Si](C)(C)C3)c(C(C)C)c1.
What is the InChIKey of (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one?
The InChIKey is NYWVHVHBIIXXCY-LGVUCKNBSA-N. The full InChI is InChI=1S/C28H48O3Si2/c1-17(2)22-13-23(18(3)4)25(24(14-22)19(5)6)21(8)30-27-20(7)26(29)28(27)15-32(9,10)31-33(11,12)16-28/h13-14,17-21,27H,15-16H2,1-12H3/t20-,21-,27-/m1/s1.
What are the key properties of (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one?
(1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one has a molecular weight of 488.86 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2,6,6,8,8-pentamethyl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-7-oxa-6,8-disilaspiro[3.5]nonan-3-one is sourced from PubChem (CID 139048661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).