(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one

C24H46O4Si — CID 11796712

IUPAC(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)[C@H](C)C1=O
InChIInChI=1S/C24H46O4Si/c1-17-10-11-21(18(2)16-28-29(7,8)24(4,5)6)23(25)19(3)20(17)12-13-22-26-14-9-15-27-22/h17-22H,9-16H2,1-8H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyVSLBUFRYVZRUJE-LUYSREMJSA-N
MW426.71 g/mol
LogP6.05
Rot. Bonds7

About (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one

(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one (PubChem CID 11796712) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
PubChem CID11796712
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)[C@H](C)C1=O
InChIInChI=1S/C24H46O4Si/c1-17-10-11-21(18(2)16-28-29(7,8)24(4,5)6)23(25)19(3)20(17)12-13-22-26-14-9-15-27-22/h17-22H,9-16H2,1-8H3/t17-,18+,19-,20+,21-/m0/s1
InChIKeyVSLBUFRYVZRUJE-LUYSREMJSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
CID 10020412
(2R,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 10526482
(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one
CID 10573748
(2S,3R,4S,7S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3-[2-(1,3-dioxolan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 102064409

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one?
The IUPAC name of (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one (CID 11796712) is (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one.
What is the SMILES notation for (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one?
The canonical SMILES for (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCCO2)[C@H](C)C1=O.
What is the InChIKey of (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one?
The InChIKey is VSLBUFRYVZRUJE-LUYSREMJSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-17-10-11-21(18(2)16-28-29(7,8)24(4,5)6)23(25)19(3)20(17)12-13-22-26-14-9-15-27-22/h17-22H,9-16H2,1-8H3/t17-,18+,19-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one?
(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one has a molecular weight of 426.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one is sourced from PubChem (CID 11796712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).