(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

C24H46O4Si — CID 102064409

IUPAC(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
SMILESCC(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCO2)[C@H](C)C1=O
InChIInChI=1S/C24H46O4Si/c1-17-9-10-21(18(2)13-14-28-29(7,8)24(4,5)6)23(25)19(3)20(17)11-12-22-26-15-16-27-22/h17-22H,9-16H2,1-8H3/t17-,18?,19-,20+,21-/m0/s1
InChIKeyXOEJZTBBWCWELH-QNXAMLQOSA-N
MW426.71 g/mol
LogP6.05
Rot. Bonds8

About (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

(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 (PubChem CID 102064409) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102064409
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(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
SMILESCC(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCO2)[C@H](C)C1=O
InChIInChI=1S/C24H46O4Si/c1-17-9-10-21(18(2)13-14-28-29(7,8)24(4,5)6)23(25)19(3)20(17)11-12-22-26-15-16-27-22/h17-22H,9-16H2,1-8H3/t17-,18?,19-,20+,21-/m0/s1
InChIKeyXOEJZTBBWCWELH-QNXAMLQOSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3-[2-(1,3-dioxolan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](C)[C@@H](CCC2OCCO2)[C@H](C)C1=O.
What is the InChIKey of (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?
The InChIKey is XOEJZTBBWCWELH-QNXAMLQOSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-17-9-10-21(18(2)13-14-28-29(7,8)24(4,5)6)23(25)19(3)20(17)11-12-22-26-15-16-27-22/h17-22H,9-16H2,1-8H3/t17-,18?,19-,20+,21-/m0/s1.
What are the key properties of (2S,3R,4S,7S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3-[2-(1,3-dioxolan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one?
(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 has a molecular weight of 426.71 g/mol, XLogP of 6.05, 8 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-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3-[2-(1,3-dioxolan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one is sourced from PubChem (CID 102064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).